.

1
?????? ?? ????????? ???????
2
?????? ??????
???????-?????? ?? ????? ??? ??????
????????-??????? ?????????? ?? ?? ????????
????????? ?????? ?????.
3
??????? ...

Population analysis using the SCF
density.

Atomic charges with hydrogens summed into heavy
atoms 1 1 C 0.033405
2 C 0.017231 3 C -0.076491 4 C
0.107139 5 C -0.039531 6 C
0.406922 7 H 0.000000 8 H
0.000000 9 H 0.000000 10 C
0.330788 11 N -0.517701 12 O
-0.344551 13 H 0.000000 14 C
0.014360 15 H 0.000000 16 H
0.000000 17 C 0.068429 18 H
0.000000 19 H 0.000000 20 H
0.000000 Sum of Mulliken charges 0.00000
Mulliken atomic charges 1 1
C -0.237348 2 C 0.017231 3 C
-0.076491 4 C -0.166107 5 C
-0.285034 6 C 0.406922 7 H
0.270753 8 H 0.273246 9 H
0.245503 10 C 0.330788 11 N
-0.517701 12 O -0.745647 13 H
0.401096 14 C -0.465952 15 H
0.249044 16 H 0.231267 17 C
-0.574937 18 H 0.209744 19 H
0.223644 20 H 0.209978 Sum of Mulliken
charges 0.00000
4
?????? ??????
???????- ? ???????-???????? ?? ?? ??????????!
???????? !
????? ?? ?? ????????? ???? ?????? ??????????? ?
???? ? ??? ????? ?? ??????? ????????!
5
?????? ??????
?????? ??????? ?? ???????-??????? ? ?????? ??
???????????? ??-????????? ????????????? ????????
6
???????????
??????? ????? ?? NBO-???????
Gaussian NBO Version
3.1 N A T U R A L A
T O M I C O R B I T A L A N D N A T U R
A L B O N D O R B I T A L A N A L Y S I S
Gaussian NBO Version
3.1
Analyzing the SCF density Summary of Natural
Population Analysis

Natural
Population Natural
-----------------------------------------------
Atom No Charge Core Valence
Rydberg Total ------------------------------
----------------------------------------- C
1 -0.30645 1.99889 4.29212
0.01543 6.30645 .....................
C 10 0.30969 1.99935 3.65153
0.03943 5.69031 N 11 -0.34992
1.99955 5.34261 0.00775 7.34992
O 12 -0.75604 1.99973 6.75072
0.00559 8.75604 H 13 0.50527
0.00000 0.49354 0.00119 0.49473
C 14 -0.47144 1.99925 4.46191
0.01028 6.47144 .....................

Total 0.00000 21.99054 55.84045
0.16901 78.00000
7
???????????
Natural Bond Orbitals (Summary)

Principal Delocalizations NBO
Occupancy Energy
(geminal,vicinal,remote)

Molecular unit 1 (C9H9NO) 1. BD
( 1) C 1 - C 2 1.97156 -0.94593

97(g),101(v),95(g),107(v)

60(v),98(g),96(g),80(v)
48(v),112(v),49(v)
2. BD ( 2) C 1 - C 2 1.66814
-0.32792
105(v),100(v),114(v),112(v)
50(v),63(v)
3. BD ( 1) C 1 - C 6 1.97352
-0.95800 104(g),93(g),98(v),106(v)

45(v),111(v),96(g),56(v)

44(v),75(v),57(v),107(g) 4. BD ( 1) C 1 -
H 7 1.97867 -0.71373
97(v),104(v),93(g),95(g)

44(v),107(v),60(v),61(v) 5. BD ( 1) C 2 -
C 3 1.96664 -0.93825
99(g),108(v),101(g),93(g)

98(g),96(v),103(v),109(v)

68(v),80(v),52(v),41(v)
53(v),40(v),113(v),
67(v) ......................
8
???????????
Natural Population -----------------------
--------------------------------- Core
21.99054 ( 99.9570 of 22)
Valence 55.84045 ( 99.7151 of
56) Natural Minimal Basis 77.83099 (
99.7833 of 78) Natural Rydberg Basis
0.16901 ( 0.2167 of 78) ----------------------
---------------------------------- Atom No
Natural Electron Configuration
--------------------------------------------------
----------- C 1 core2S( 0.86)2p(
3.35)3p( 0.01) C 2 core2S(
0.93)2p( 3.19)3p( 0.01) C 3
core2S( 0.94)2p( 3.40)3p( 0.01) C 4
core2S( 0.82)2p( 2.76)3p( 0.02) C 5
core2S( 0.93)2p( 3.36)3p( 0.01) C
6 core2S( 0.86)2p( 3.06)3p( 0.01) H
7 1S( 0.74) H 8
1S( 0.75) H 9 1S( 0.74)
C 10 core2S( 1.02)2p( 3.44)3p( 0.01)
C 11 core2S( 1.09)2p( 3.57)3p( 0.01)
H 12 1S( 0.74) H 13
1S( 0.75) H 14 1S(
0.76) H 15 1S( 0.76) H
16 1S( 0.77) C 17
core2S( 0.81)2p( 2.84)3S( 0.01)3p( 0.03)
N 18 core2S( 1.57)2p( 3.77)3S( 0.01)
O 19 core2S( 1.65)2p( 5.10)3p( 0.01)
H 20 1S( 0.49) .................
.....
9
???????????
NBO-???????? ?? ????? ??????????? ??? ??????? ??
??????!
10
?????? ??????
11
?????? ??????
????? ?? ?????? ?? ???????
12
?????? ??????
13
????????? ?? ???????
RHF/6-31G/CHelpG
RHF/6-31G/??
RHF/6-31G/CHelp
ESP-???????? ?e ?????????? ?????????? ??
?????????? ???????!
14
?????? ??????
GAPT ? AIM ?? ??????? ?? ???? ?? ??, ? ?? ????????
15
???????????
??????? ????? ?? AIM-???????

Properties of atoms in
molecules using the SCF density.


I. ATTRACTORS -----------------------------------
--------------------------------------------
Attr. Cartesian Coordinates Nucleus
Density X Y
Z (Distance) Total Spin
--------------------------------------------------
----------------------------- 1 -1.003521
-1.586938 -0.119607 C (0.000005) 0.11819E03
0.00000E00 2 1.005189 -3.212660
0.376926 C (0.000000) 0.11834E03
0.00000E00 3 3.459949 -2.324798 0.436746
C (0.000000) 0.11829E03 0.00000E00
..................... III. PROPERTIES OF
ATTRACTORS --------------------------------------
---------- Attr. Number of electrons
Charge total spin
------------------------------------------------
1 5.947389 0.000000 0.052611
2 0.828998 0.000000 0.171002
3 5.985715 0.000000 0.014285
..................... Total 22.007398
0.000000 0.992602
16
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??? ????????? ??????? ??? ???????????? ????????
?? ????? ?? ?? ????????? ????????? ?????!
WARNING RMS ERROR HAS INCREASED WARNING RMS
ERROR HAS INCREASED WARNING RMS ERROR HAS
INCREASED NEWTON STEP FAILED FOR SURFACE SHEET
6 Error termination via Lnk1e in
e\G03W\l609.exe at Wed Apr 05 143432 2000.
17
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???????? ?? ?????? ?????? ? ?? ???????????
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??????????? ????????? (?????????).
???????? ?? ?????? ?? ???????????? (population
analysis)
Job cpu time 0 days 0 hours 0 minutes 15.0
seconds.
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Job cpu time 0 days 0 hours 0 minutes 17.0
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18
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Job cpu time 0 days 0 hours 0 minutes 17.0
seconds. (251 KB ?? 117 ??????? ?-??)
Job cpu time 0 days 0 hours 0 minutes 17.0
seconds. (440 KB ?? 117 ??????? ?-??)
19
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?? ???????????? ?????? ?? ??????????? ?? ????? ?
SCF ?????????? HF, DFT ??? CAS.
??? ? ??????????? ...
20
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?? ???????????? ?? ?????????? ??????????? ??.
?????? ????????? ???????? ?? ????????????? ???
?????? 0.02.
21
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???????? ???????????? ?? ????? ??-????? ??????????
22
?????????? ????????? ????????
23
????????????? ??????

• ????????? ?????????? 8.4, 8.5, 8.6 ? ????????
  ?????????? ?????? ??????.
• ????????? ?????????? 6.1. ????????????
  ??????????????? ??.
• ??????????? Mulliken, ESP, AIM ? NBO ??????
  ?????? ?? ?? (???????????? ?????????) ? RHF/6-31G
  ? PBEPBE/6-31G. ???????? ??.
• ????????? AIM ? NBO ???????? ?? ?????? ? ?? ? ??
  ????????.
• ??????????? ???????????? ?? ?? ?? ? ???-????????
  ? ???????? ?????????? ??.

http//www.chem.uni-sofia.bg/depart/pchem/main/ATG
roup.htm
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