WebMO Job Summary

61840: C2H3O2(-1)-Acetate, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C2H3O2(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -228.49791135 Hartree
Dipole Moment 3.1860 Debye
Server class (62632)
CPU time 7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.3262172 0.37780193923
b 9.8842155 0.32970194000
c 5.4562280 0.18200017560

Partial Charges

Atom Symbol Charge
1 C -0.502312  
2 C 0.521285  
3 O -0.640471  
4 O -0.639328  
5 H 0.088593  
6 H 0.088563  
7 H 0.083668  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.84705
2 - 2 - -18.84433
3 - 2 - -10.04016
4 - 2 - -9.9811
5 - 2 - -0.77709
6 - 2 - -0.6929
7 - 2 - -0.50608
8 - 2 - -0.27069
9 - 2 - -0.22312
10 - 2 - -0.21511
11 - 2 - -0.18658
12 - 2 - -0.15117
13 - 2 - -0.12939
14 - 2 - -0.00778
15 - 2 - 0.00299
16 - 2 - 0.00959
17 - 0 - 0.2843
18 - 0 - 0.2937
19 - 0 - 0.34651
20 - 0 - 0.37164
21 - 0 - 0.43647
22 - 0 - 0.54554
23 - 0 - 0.61686
24 - 0 - 0.74742
25 - 0 - 0.77789
26 - 0 - 0.81519
27 - 0 - 0.84656
28 - 0 - 0.86356
29 - 0 - 0.91807
30 - 0 - 1.00228
31 - 0 - 1.05123
32 - 0 - 1.0566
33 - 0 - 1.11192
34 - 0 - 1.13718
35 - 0 - 1.16283
36 - 0 - 1.21581
37 - 0 - 1.30628
38 - 0 - 1.30926
39 - 0 - 1.32257
40 - 0 - 1.38886
41 - 0 - 1.64275
42 - 0 - 1.70645
43 - 0 - 1.77091
44 - 0 - 1.83672
45 - 0 - 1.97679
46 - 0 - 2.03617
47 - 0 - 2.04196
48 - 0 - 2.09216
49 - 0 - 2.12094
50 - 0 - 2.14777
51 - 0 - 2.18939
52 - 0 - 2.24092
53 - 0 - 2.33778
54 - 0 - 2.43588
55 - 0 - 2.44318
56 - 0 - 2.65315
57 - 0 - 2.68643
58 - 0 - 2.97248
59 - 0 - 3.04413
60 - 0 - 3.1437
61 - 0 - 3.16536
62 - 0 - 3.3492
63 - 0 - 4.07497
64 - 0 - 4.32686
65 - 0 - 4.38041
66 - 0 - 4.65405
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.78018  
2 C 0.77797  
3 O -0.79895  
4 O -0.78786  
5 H 0.19785  
6 H 0.19783  
7 H 0.19334  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999400959 - -9.858652450
2 C1 Val(2S) 1.160502632 - -0.078946247
3 C1 Ryd(3S) 0.000605460 - 1.437818584
4 C1 Ryd(4S) 0.000008463 - 4.399687752
5 C1 Val(2p) 1.197020217 - 0.097123093
6 C1 Ryd(3p) 0.001834963 - 0.744827589
7 C1 Val(2p) 1.207657414 - 0.122030537
8 C1 Ryd(3p) 0.002460254 - 0.876675304
9 C1 Val(2p) 1.207051889 - 0.112833322
10 C1 Ryd(3p) 0.000248244 - 0.814629987
11 C1 Ryd(3d) 0.000868903 - 2.316479227
12 C1 Ryd(3d) 0.000666615 - 2.110175582
13 C1 Ryd(3d) 0.000649257 - 2.234083351
14 C1 Ryd(3d) 0.000695627 - 2.401032316
15 C1 Ryd(3d) 0.000506034 - 2.303430496
16 C2 Cor(1S) 1.999640140 - -9.927299264
17 C2 Val(2S) 0.759481408 - 0.113711637
18 C2 Ryd(3S) 0.004071258 - 2.076406511
19 C2 Ryd(4S) 0.000183186 - 3.049274236
20 C2 Val(2p) 0.861593131 - 0.227018339
21 C2 Ryd(3p) 0.013085735 - 0.933580312
22 C2 Val(2p) 0.726050159 - 0.310521203
23 C2 Ryd(3p) 0.029041562 - 0.941352619
24 C2 Val(2p) 0.816543340 - 0.145708117
25 C2 Ryd(3p) 0.003772715 - 0.812214985
26 C2 Ryd(3d) 0.002506627 - 2.809682648
27 C2 Ryd(3d) 0.000406780 - 2.252986159
28 C2 Ryd(3d) 0.002565641 - 2.658227081
29 C2 Ryd(3d) 0.002863717 - 3.046586921
30 C2 Ryd(3d) 0.000220786 - 2.660030799
31 O3 Cor(1S) 1.999806243 - -18.599030052
32 O3 Val(2S) 1.723186969 - -0.613521238
33 O3 Ryd(3S) 0.001052809 - 2.096535196
34 O3 Ryd(4S) 0.000059687 - 3.560084441
35 O3 Val(2p) 1.837019266 - 0.013235897
36 O3 Ryd(3p) 0.001058901 - 1.421271426
37 O3 Val(2p) 1.627460278 - -0.018344104
38 O3 Ryd(3p) 0.000538642 - 1.547612194
39 O3 Val(2p) 1.595782207 - 0.023588171
40 O3 Ryd(3p) 0.001001720 - 1.273589180
41 O3 Ryd(3d) 0.003555658 - 2.416966784
42 O3 Ryd(3d) 0.000743343 - 2.087815194
43 O3 Ryd(3d) 0.002951117 - 2.135299206
44 O3 Ryd(3d) 0.003681593 - 2.457282850
45 O3 Ryd(3d) 0.001049697 - 2.279132687
46 O4 Cor(1S) 1.999807408 - -18.600892129
47 O4 Val(2S) 1.722489051 - -0.615121439
48 O4 Ryd(3S) 0.000839383 - 2.077464880
49 O4 Ryd(4S) 0.000070262 - 3.624990988
50 O4 Val(2p) 1.819188666 - 0.008079289
51 O4 Ryd(3p) 0.000890974 - 1.443807320
52 O4 Val(2p) 1.651125915 - -0.017122841
53 O4 Ryd(3p) 0.000612945 - 1.545714445
54 O4 Val(2p) 1.579711928 - 0.022404000
55 O4 Ryd(3p) 0.001055047 - 1.263085503
56 O4 Ryd(3d) 0.003744266 - 2.483463266
57 O4 Ryd(3d) 0.001067538 - 2.091516369
58 O4 Ryd(3d) 0.002683278 - 2.128668388
59 O4 Ryd(3d) 0.003540105 - 2.392934899
60 O4 Ryd(3d) 0.001037589 - 2.268340962
61 H5 Val(1S) 0.800188434 - 0.242506662
62 H5 Ryd(2S) 0.001963774 - 0.820373670
63 H6 Val(1S) 0.800207299 - 0.242502868
64 H6 Ryd(2S) 0.001965298 - 0.820373892
65 H7 Val(1S) 0.803506660 - 0.253100116
66 H7 Ryd(2S) 0.003152930 - 0.818139203

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.26%)p2.54(71.71%)d0.00(0.03%) 1.184088359 - 0.055020124
2 BD(1)C2(C1) 2s(32.25%)p2.10(67.68%)d0.00(0.07%) 0.921952957 - 0.143024115
3 BD(1)C1(H5) 1s(23.52%)p3.25(76.41%)d0.00(0.07%) 1.195029931 - 0.069024386
4 BD(1)H5(C1) 5s(100.00%) 0.800187440 - 0.243147603
5 BD(1)C1(H6) 1s(23.52%)p3.25(76.41%)d0.00(0.07%) 1.195023666 - 0.069030697
6 BD(1)H6(C1) 6s(100.00%) 0.800206302 - 0.243144715
7 BD(1)C1(H7) 1s(24.69%)p3.05(75.25%)d0.00(0.07%) 1.201432809 - 0.071634578
8 BD(1)H7(C1) 7s(100.00%) 0.803499297 - 0.254840186
9 BD(1)C2(O3) 2s(33.80%)p1.96(66.08%)d0.00(0.12%) 0.714498475 - 0.275853168
10 BD(1)O3(C2) 3s(39.52%)p1.52(60.17%)d0.01(0.31%) 1.336440954 - -0.206494247
11 BD(1)C2(O4) 2s(33.87%)p1.95(66.01%)d0.00(0.12%) 0.714819253 - 0.275349128
12 BD(1)O4(C2) 4s(39.63%)p1.52(60.06%)d0.01(0.31%) 1.337543431 - -0.208764016
13 BD(2)C2(O4) 2s(0.00%)p1.00(99.79%)d0.00(0.21%) 0.817595971 - 0.145490240
14 BD(2)O4(C2) 4s(0.00%)p1.00(99.77%)d0.00(0.23%) 1.583368094 - 0.021487618
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999399199 - -9.858582324
16 CR(1)C2 s(100.00%) 1.999640695 - -9.927300444
17 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999804511 - -18.600374471
18 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999805650 - -18.602255815
19 LP(1)O3 s(60.43%)p0.65(39.54%)d0.00(0.03%) 1.977431009 - -0.426117870
20 LP(2)O3 s(0.01%)p99.99(99.82%)d15.67(0.17%) 1.882380029 - 0.017847394
21 LP(3)O3 s(0.00%)p1.00(99.77%)d0.00(0.23%) 1.599449366 - 0.022326570
22 LP(1)O4 s(60.32%)p0.66(39.65%)d0.00(0.03%) 1.976726830 - -0.427538431
23 LP(2)O4 s(0.01%)p99.99(99.82%)d16.42(0.17%) 1.887128592 - 0.015959333
24 RY*(1)C1 s(1.06%)p91.84(97.74%)d1.12(1.20%) 0.002462819 - 0.874000761
25 RY*(2)C1 s(24.61%)p3.04(74.81%)d0.02(0.58%) 0.001851421 - 0.958445340
26 RY*(3)C1 s(0.05%)p15.84(0.86%)d99.99(99.08%) 0.000340193 - 2.338947433
27 RY*(4)C1 s(0.00%)p1.00(42.37%)d1.36(57.63%) 0.000252508 - 1.525451441
28 RY*(5)C1 s(0.00%)p1.00(43.75%)d1.29(56.25%) 0.000192797 - 1.601319421
29 RY*(6)C1 s(68.77%)p0.34(23.38%)d0.11(7.85%) 0.000064318 - 1.542857396
30 RY*(7)C1 s(7.89%)p0.05(0.36%)d11.63(91.75%) 0.000038531 - 2.539922251
31 RY*(8)C1 s(0.00%)p1.00(13.97%)d6.16(86.03%) 0.000000000 - 2.026602144
32 RY*(9)C1 s(90.72%)p0.03(2.42%)d0.08(6.86%) 0.000000046 - 3.956551805
33 RY*(10)C1 s(6.90%)p0.08(0.56%)d13.40(92.53%) 0.000000336 - 2.263002991
34 RY*(1)C2 s(0.00%)p1.00(99.23%)d0.01(0.77%) 0.027690331 - 0.951645516
35 RY*(2)C2 s(16.55%)p4.61(76.26%)d0.44(7.20%) 0.015567509 - 1.112001792
36 RY*(3)C2 s(0.00%)p1.00(0.20%)d99.99(99.80%) 0.004101866 - 2.654127305
37 RY*(4)C2 s(25.26%)p0.01(0.14%)d2.95(74.60%) 0.002414761 - 3.132381053
38 RY*(5)C2 s(0.08%)p12.24(0.93%)d99.99(99.00%) 0.001900746 - 2.771501046
39 RY*(6)C2 s(0.00%)p1.00(85.39%)d0.17(14.61%) 0.001590622 - 1.011814910
40 RY*(7)C2 s(72.49%)p0.02(1.79%)d0.35(25.71%) 0.000135817 - 3.260598623
41 RY*(8)C2 s(63.80%)p0.34(21.87%)d0.22(14.33%) 0.000114567 - 1.656651457
42 RY*(9)C2 s(0.00%)p1.00(14.62%)d5.84(85.38%) 0.000000000 - 2.057704609
43 RY*(10)C2 s(21.91%)p0.00(0.01%)d3.56(78.08%) 0.000002616 - 2.589159783
44 RY*(1)O3 s(40.97%)p1.27(52.03%)d0.17(7.00%) 0.001384462 - 1.976318923
45 RY*(2)O3 s(0.00%)p1.00(97.99%)d0.02(2.01%) 0.001021708 - 1.292447195
46 RY*(3)O3 s(34.33%)p1.80(61.78%)d0.11(3.89%) 0.000840889 - 1.732959346
47 RY*(4)O3 s(8.02%)p9.15(73.39%)d2.32(18.60%) 0.000106097 - 1.646104354
48 RY*(5)O3 s(6.27%)p0.68(4.25%)d14.27(89.48%) 0.000042907 - 2.311553674
49 RY*(6)O3 s(14.99%)p0.16(2.46%)d5.51(82.55%) 0.000016824 - 2.228552327
50 RY*(7)O3 s(0.00%)p1.00(1.95%)d50.32(98.05%) 0.000007121 - 2.064212475
51 RY*(8)O3 s(94.41%)p0.00(0.20%)d0.06(5.39%) 0.000014437 - 3.600653152
52 RY*(9)O3 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000000141 - 2.141305728
53 RY*(10)O3 s(1.05%)p6.07(6.36%)d88.41(92.59%) 0.000007677 - 2.280223282
54 RY*(1)O4 s(0.01%)p1.00(98.15%)d0.02(1.84%) 0.001145560 - 1.281955932
55 RY*(2)O4 s(23.02%)p3.01(69.24%)d0.34(7.74%) 0.001124566 - 1.827490317
56 RY*(3)O4 s(47.65%)p0.98(46.86%)d0.12(5.49%) 0.000818809 - 1.941014101
57 RY*(4)O4 s(9.19%)p6.54(60.06%)d3.35(30.76%) 0.000108042 - 2.041573842
58 RY*(5)O4 s(26.16%)p0.35(9.26%)d2.47(64.59%) 0.000047499 - 2.186450344
59 RY*(6)O4 s(49.30%)p0.12(6.12%)d0.90(44.59%) 0.000031026 - 2.205110998
60 RY*(7)O4 s(0.00%)p1.00(1.77%)d55.47(98.23%) 0.000004117 - 2.067865361
61 RY*(8)O4 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.000000040 - 2.134492991
62 RY*(9)O4 s(31.75%)p0.07(2.29%)d2.08(65.97%) 0.000008935 - 2.831411774
63 RY*(10)O4 s(12.98%)p0.51(6.66%)d6.19(80.36%) 0.000003164 - 2.801079551
64 RY*(1)H5 s(100.00%) 0.001964768 - 0.819732728
65 RY*(1)H6 s(100.00%) 0.001966295 - 0.819732045
66 RY*(1)H7 s(100.00%) 0.003160293 - 0.816399133

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 181, 182 1.995540652 - -0.361249195
2 BD(1)C1-H5 183, 184 1.987867760 - -0.306804111
3 BD(1)C1-H6 185, 186 1.987876179 - -0.306802495
4 BD(1)C1-H7 187, 188 1.994106240 - -0.306602684
5 BD(1)C2-O3 189, 190 1.997674503 - -0.737343302
6 BD(1)C2-O4 191, 192 1.998004954 - -0.740972505
7 BD(2)C2-O4 193, 194 1.989646896 - -0.092128806
8 CR(1)C1 195 1.999399199 - -9.858582324
9 CR(1)C2 196 1.999640695 - -9.927300444
10 CR(1)O3 197 1.999804511 - -18.600374471
11 CR(1)O4 198 1.999805650 - -18.602255815
12 LP(1)O3 199 1.977431009 - -0.426117870
13 LP(2)O3 200 1.882380029 - 0.017847394
14 LP(3)O3 201 1.599449366 - 0.022326570
15 LP(1)O4 202 1.976726830 - -0.427538431
16 LP(2)O4 203 1.887128592 - 0.015959333
17 RY*(1)C1 204 0.002462819 - 0.874000761
18 RY*(2)C1 205 0.001851421 - 0.958445340
19 RY*(3)C1 206 0.000340193 - 2.338947433
20 RY*(4)C1 207 0.000252508 - 1.525451441
21 RY*(5)C1 208 0.000192797 - 1.601319421
22 RY*(6)C1 209 0.000064318 - 1.542857396
23 RY*(7)C1 210 0.000038531 - 2.539922251
24 RY*(8)C1 211 0.000000000 - 2.026602144
25 RY*(9)C1 212 0.000000046 - 3.956551805
26 RY*(10)C1 213 0.000000336 - 2.263002991
27 RY*(1)C2 214 0.027690331 - 0.951645516
28 RY*(2)C2 215 0.015567509 - 1.112001792
29 RY*(3)C2 216 0.004101866 - 2.654127305
30 RY*(4)C2 217 0.002414761 - 3.132381053
31 RY*(5)C2 218 0.001900746 - 2.771501046
32 RY*(6)C2 219 0.001590622 - 1.011814910
33 RY*(7)C2 220 0.000135817 - 3.260598623
34 RY*(8)C2 221 0.000114567 - 1.656651457
35 RY*(9)C2 222 0.000000000 - 2.057704609
36 RY*(10)C2 223 0.000002616 - 2.589159783
37 RY*(1)O3 224 0.001384462 - 1.976318923
38 RY*(2)O3 225 0.001021708 - 1.292447195
39 RY*(3)O3 226 0.000840889 - 1.732959346
40 RY*(4)O3 227 0.000106097 - 1.646104354
41 RY*(5)O3 228 0.000042907 - 2.311553674
42 RY*(6)O3 229 0.000016824 - 2.228552327
43 RY*(7)O3 230 0.000007121 - 2.064212475
44 RY*(8)O3 231 0.000014437 - 3.600653152
45 RY*(9)O3 232 0.000000141 - 2.141305728
46 RY*(10)O3 233 0.000007677 - 2.280223282
47 RY*(1)O4 234 0.001145560 - 1.281955932
48 RY*(2)O4 235 0.001124566 - 1.827490317
49 RY*(3)O4 236 0.000818809 - 1.941014101
50 RY*(4)O4 237 0.000108042 - 2.041573842
51 RY*(5)O4 238 0.000047499 - 2.186450344
52 RY*(6)O4 239 0.000031026 - 2.205110998
53 RY*(7)O4 240 0.000004117 - 2.067865361
54 RY*(8)O4 241 0.000000040 - 2.134492991
55 RY*(9)O4 242 0.000008935 - 2.831411774
56 RY*(10)O4 243 0.000003164 - 2.801079551
57 RY*(1)H5 244 0.001964768 - 0.819732728
58 RY*(1)H6 245 0.001966295 - 0.819732045
59 RY*(1)H7 246 0.003160293 - 0.816399133
60 BD*(1)C1-C2 0.110500663 - 0.559293435
61 BD*(1)C1-H5 0.007349610 - 0.618976101
62 BD*(1)C1-H6 0.007353788 - 0.618977907
63 BD*(1)C1-H7 0.010825866 - 0.633077448
64 BD*(1)C2-O3 0.053264925 - 0.806702223
65 BD*(1)C2-O4 0.054357730 - 0.807557617
66 BD*(2)C2-O4 0.411317168 - 0.259106664

Quote

THE HURRIEDER I GO, THE BEHINDER I GET.