WebMO Job Summary

385741: CH4O methanol, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry CH4O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -115.767614962 Hartree
Dipole Moment 1.7755 Debye
Server class (387324)
CPU time 74.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 128.2559921 4.27815939586
b 24.6805644 0.82325501331
c 23.8338927 0.79501308535

Partial Charges

Atom Symbol Charge
1 C -0.129560  
2 O -0.449915  
3 H 0.259963  
4 H 0.115182  
5 H 0.102165  
6 H 0.102165  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.1271
2 - 2 - -10.21397
3 - 2 - -1.0247
4 - 2 - -0.68916
5 - 2 - -0.51478
6 - 2 - -0.44583
7 - 2 - -0.43259
8 - 2 - -0.34493
9 - 2 - -0.28408
10 - 0 - -0.00194
11 - 0 - 0.0209
12 - 0 - 0.04932
13 - 0 - 0.05217
14 - 0 - 0.12984
15 - 0 - 0.14609
16 - 0 - 0.15501
17 - 0 - 0.17224
18 - 0 - 0.19774
19 - 0 - 0.203
20 - 0 - 0.2189
21 - 0 - 0.2225
22 - 0 - 0.29557
23 - 0 - 0.39433
24 - 0 - 0.41079
25 - 0 - 0.49347
26 - 0 - 0.52869
27 - 0 - 0.55998
28 - 0 - 0.56775
29 - 0 - 0.64067
30 - 0 - 0.67476
31 - 0 - 0.70553
32 - 0 - 0.82237
33 - 0 - 0.93377
34 - 0 - 0.94327
35 - 0 - 0.9789
36 - 0 - 1.08476
37 - 0 - 1.13196
38 - 0 - 1.20354
39 - 0 - 1.31944
40 - 0 - 1.39617
41 - 0 - 1.44277
42 - 0 - 1.46502
43 - 0 - 1.53824
44 - 0 - 1.70473
45 - 0 - 1.79587
46 - 0 - 1.84941
47 - 0 - 1.85491
48 - 0 - 2.022
49 - 0 - 2.07938
50 - 0 - 2.1364
51 - 0 - 2.17876
52 - 0 - 2.20028
53 - 0 - 2.30847
54 - 0 - 2.38895
55 - 0 - 2.41037
56 - 0 - 2.56396
57 - 0 - 2.6279
58 - 0 - 2.66165
59 - 0 - 2.78758
60 - 0 - 2.96703
61 - 0 - 3.139
62 - 0 - 3.25615
63 - 0 - 3.2571
64 - 0 - 3.33589
65 - 0 - 3.37354
66 - 0 - 3.78782
67 - 0 - 4.17527
68 - 0 - 4.21142
69 - 0 - 4.98242
70 - 0 - 5.34739
71 - 0 - 5.73142
72 - 0 - 6.86528
73 - 0 - 6.95581
74 - 0 - 6.99467
75 - 0 - 7.13056
76 - 0 - 7.29949
77 - 0 - 23.96294
78 - 0 - 49.90948
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20073  
2 O -0.73606  
3 H 0.45639  
4 H 0.17525  
5 H 0.15258  
6 H 0.15258  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999348393 - -10.092373242
2 C1 Val(2S) 1.080122922 - -0.276816831
3 C1 Ryd(3S) 0.005677272 - 0.673028336
4 C1 Ryd(4S) 0.000027019 - 0.673200059
5 C1 Ryd(5S) 0.000006073 - 23.057994822
6 C1 Val(2p) 1.188879582 - -0.105503095
7 C1 Ryd(4p) 0.001113474 - 0.518277980
8 C1 Ryd(5p) 0.000035446 - 2.741911493
9 C1 Ryd(3p) 0.000046282 - 0.408471127
10 C1 Val(2p) 0.745735381 - -0.080458263
11 C1 Ryd(4p) 0.004644569 - 0.501619818
12 C1 Ryd(5p) 0.000294083 - 2.737089599
13 C1 Ryd(3p) 0.000044448 - 0.452314670
14 C1 Val(2p) 1.167457402 - -0.097156982
15 C1 Ryd(4p) 0.000360145 - 0.540903221
16 C1 Ryd(5p) 0.000144381 - 2.717532685
17 C1 Ryd(3p) 0.000004086 - 0.403953536
18 C1 Ryd(3d) 0.001530801 - 2.118163485
19 C1 Ryd(4d) 0.000209272 - 2.461794808
20 C1 Ryd(3d) 0.000467511 - 2.198904194
21 C1 Ryd(4d) 0.000438529 - 2.516687293
22 C1 Ryd(3d) 0.001876652 - 2.153167175
23 C1 Ryd(4d) 0.000103644 - 2.460351904
24 C1 Ryd(3d) 0.001036739 - 2.299664073
25 C1 Ryd(4d) 0.000330681 - 2.661182361
26 C1 Ryd(3d) 0.000526520 - 2.284686283
27 C1 Ryd(4d) 0.000270370 - 2.721804224
28 O2 Cor(1S) 1.999793778 - -18.931788476
29 O2 Val(2S) 1.686413715 - -0.898670941
30 O2 Ryd(3S) 0.001132105 - 0.831100870
31 O2 Ryd(4S) 0.000524956 - 1.841043658
32 O2 Ryd(5S) 0.000000081 - 49.548749573
33 O2 Val(2p) 1.612147682 - -0.284997250
34 O2 Ryd(3p) 0.002364450 - 0.554741872
35 O2 Ryd(4p) 0.000141285 - 1.366351530
36 O2 Ryd(5p) 0.000006324 - 4.687560018
37 O2 Val(2p) 1.462978104 - -0.292069475
38 O2 Ryd(3p) 0.002146484 - 0.499283165
39 O2 Ryd(4p) 0.000156051 - 1.393115447
40 O2 Ryd(5p) 0.000013839 - 4.561575347
41 O2 Val(2p) 1.957700337 - -0.301150266
42 O2 Ryd(3p) 0.003366451 - 0.464467572
43 O2 Ryd(4p) 0.000013368 - 1.332058349
44 O2 Ryd(5p) 0.000007337 - 4.431553537
45 O2 Ryd(3d) 0.001572012 - 2.085374324
46 O2 Ryd(4d) 0.000076045 - 6.996010804
47 O2 Ryd(3d) 0.001410662 - 1.769965510
48 O2 Ryd(4d) 0.000016614 - 6.740291117
49 O2 Ryd(3d) 0.000757586 - 1.876855015
50 O2 Ryd(4d) 0.000024873 - 6.890327603
51 O2 Ryd(3d) 0.001525018 - 2.473956621
52 O2 Ryd(4d) 0.000098778 - 7.182243816
53 O2 Ryd(3d) 0.001664950 - 1.991613026
54 O2 Ryd(4d) 0.000007393 - 6.860899194
55 H3 Val(1S) 0.539096898 - 0.112800056
56 H3 Ryd(2S) 0.001021454 - 0.497227850
57 H3 Ryd(3S) 0.000336216 - 2.099922085
58 H3 Ryd(2p) 0.000777633 - 2.557853205
59 H3 Ryd(2p) 0.000841834 - 1.897833604
60 H3 Ryd(2p) 0.001538880 - 1.644607289
61 H4 Val(1S) 0.823184314 - 0.012874763
62 H4 Ryd(2S) 0.000670049 - 0.583031864
63 H4 Ryd(3S) 0.000084884 - 2.110852551
64 H4 Ryd(2p) 0.000580932 - 2.670141198
65 H4 Ryd(2p) 0.000072036 - 1.900671478
66 H4 Ryd(2p) 0.000161903 - 1.793722448
67 H5 Val(1S) 0.845471519 - 0.000914913
68 H5 Ryd(2S) 0.000991514 - 0.449352147
69 H5 Ryd(3S) 0.000088995 - 2.251800982
70 H5 Ryd(2p) 0.000255899 - 1.974923809
71 H5 Ryd(2p) 0.000126649 - 1.948459320
72 H5 Ryd(2p) 0.000485929 - 2.410178598
73 H6 Val(1S) 0.845471519 - 0.000914913
74 H6 Ryd(2S) 0.000991514 - 0.449352147
75 H6 Ryd(3S) 0.000088995 - 2.251800982
76 H6 Ryd(2p) 0.000255899 - 1.974923809
77 H6 Ryd(2p) 0.000126649 - 1.948459320
78 H6 Ryd(2p) 0.000485929 - 2.410178598

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(23.62%)p3.23(76.22%)d0.01(0.16%) 0.668061087 - -0.092058732
2 BD(1)O2(C1) 2s(29.29%)p2.41(70.56%)d0.00(0.14%) 1.331661481 - -0.445997788
3 BD(1)C1(H4) 1s(25.39%)p2.94(74.55%)d0.00(0.06%) 1.181993122 - -0.147114782
4 BD(1)H4(C1) 4s(99.95%)p0.00(0.05%) 0.823664040 - 0.014901251
5 BD(1)C1(H5) 1s(25.80%)p2.87(74.14%)d0.00(0.06%) 1.172106880 - -0.150517174
6 BD(1)H5(C1) 5s(99.95%)p0.00(0.05%) 0.845929863 - 0.003457251
7 BD(1)C1(H6) 1s(25.80%)p2.87(74.14%)d0.00(0.06%) 1.172106880 - -0.150517174
8 BD(1)H6(C1) 6s(99.95%)p0.00(0.05%) 0.845929863 - 0.003457251
9 BD(1)O2(H3) 2s(20.59%)p3.85(79.31%)d0.01(0.10%) 1.456533680 - -0.407093858
10 BD(1)H3(O2) 3s(99.87%)p0.00(0.13%) 0.539773569 - 0.121441497
11 CR(1)C1 s(100.00%) 1.999347080 - -10.092259116
12 CR(1)O2 s(100.00%) 1.999793261 - -18.932057094
13 LP(1)O2 s(50.13%)p0.99(49.81%)d0.00(0.07%) 1.983161210 - -0.615372224
14 LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.961000623 - -0.302467631
15 RY*(1)C1 s(25.56%)p2.69(68.78%)d0.22(5.66%) 0.002808710 - 0.959885687
16 RY*(2)C1 s(0.00%)p1.00(10.92%)d8.15(89.08%) 0.002451958 - 1.512547911
17 RY*(3)C1 s(0.98%)p10.74(10.51%)d90.44(88.51%) 0.001810420 - 1.434734133
18 RY*(4)C1 s(12.68%)p5.76(72.96%)d1.13(14.36%) 0.000041888 - 0.970719904
19 RY*(5)C1 s(0.41%)p99.99(97.88%)d4.15(1.71%) 0.000000000 - 2.700765689
20 RY*(6)C1 s(0.04%)p99.99(98.13%)d43.90(1.83%) 0.000000005 - 0.436608830
21 RY*(7)C1 s(81.45%)p0.20(16.18%)d0.03(2.37%) 0.000000181 - 0.665633869
22 RY*(8)C1 s(2.80%)p33.97(95.02%)d0.78(2.19%) 0.000001974 - 2.404144723
23 RY*(9)C1 s(3.32%)p28.76(95.63%)d0.31(1.04%) 0.000000117 - 0.425235347
24 RY*(10)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.979688166
25 RY*(11)C1 s(0.00%)p1.00(26.37%)d2.79(73.63%) -0.000000000 - 1.979578399
26 RY*(12)C1 s(0.00%)p1.00(99.96%)d0.00(0.04%) -0.000000000 - 0.397142615
27 RY*(13)C1 s(99.79%)p0.00(0.18%)d0.00(0.03%) 0.000000014 - 22.962659498
28 RY*(14)C1 s(0.96%)p2.09(2.00%)d99.99(97.04%) 0.000000035 - 2.994094248
29 RY*(15)C1 s(0.00%)p1.00(24.95%)d3.01(75.05%) -0.000000000 - 1.630658737
30 RY*(16)C1 s(0.00%)p1.00(37.51%)d1.67(62.49%) -0.000000000 - 2.719299648
31 RY*(17)C1 s(68.54%)p0.40(27.27%)d0.06(4.19%) 0.000001143 - 0.671170421
32 RY*(18)C1 s(0.00%)p1.00(0.36%)d99.99(99.64%) -0.000000000 - 2.771469241
33 RY*(19)C1 s(0.23%)p12.58(2.88%)d99.99(96.89%) 0.000000008 - 2.241011269
34 RY*(20)C1 s(1.53%)p6.96(10.65%)d57.37(87.82%) 0.000000146 - 2.533994470
35 RY*(21)C1 s(0.13%)p4.30(0.57%)d99.99(99.30%) 0.000000029 - 2.240384189
36 RY*(22)C1 s(0.97%)p2.30(2.23%)d99.99(96.81%) 0.000000000 - 2.651434718
37 RY*(1)O2 s(0.00%)p1.00(95.46%)d0.05(4.54%) 0.002296605 - 0.596076633
38 RY*(2)O2 s(4.37%)p18.66(81.53%)d3.23(14.10%) 0.001181174 - 0.889702978
39 RY*(3)O2 s(68.91%)p0.41(28.00%)d0.04(3.09%) 0.000373171 - 0.801727809
40 RY*(4)O2 s(14.06%)p4.49(63.16%)d1.62(22.78%) 0.000039263 - 1.216979338
41 RY*(5)O2 s(0.16%)p99.99(99.79%)d0.33(0.05%) 0.000003592 - 1.402921531
42 RY*(6)O2 s(0.06%)p99.99(99.92%)d0.37(0.02%) 0.000000504 - 4.641954421
43 RY*(7)O2 s(99.99%)p0.00(0.01%)d0.00(0.00%) 0.000000000 - 49.518238079
44 RY*(8)O2 s(10.18%)p8.82(89.78%)d0.00(0.04%) 0.000000704 - 1.131481621
45 RY*(9)O2 s(1.72%)p57.07(98.25%)d0.02(0.03%) 0.000000890 - 4.628861089
46 RY*(10)O2 s(92.25%)p0.08(7.43%)d0.00(0.31%) 0.000000079 - 1.567661389
47 RY*(11)O2 s(0.00%)p1.00(100.00%) -0.000000000 - 1.302346654
48 RY*(12)O2 s(0.00%)p1.00(100.00%) -0.000000000 - 4.422174038
49 RY*(13)O2 s(6.50%)p1.76(11.46%)d12.61(82.04%) 0.000000449 - 1.977867237
50 RY*(14)O2 s(0.10%)p17.99(1.78%)d99.99(98.12%) 0.000000003 - 6.835618392
51 RY*(15)O2 s(0.00%)p1.00(0.30%)d99.99(99.70%) -0.000000000 - 1.767582051
52 RY*(16)O2 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 6.735941471
53 RY*(17)O2 s(0.00%)p1.00(3.57%)d27.01(96.43%) -0.000000000 - 1.853410519
54 RY*(18)O2 s(0.00%)p1.00(0.71%)d99.99(99.29%) -0.000000000 - 6.829304700
55 RY*(19)O2 s(0.67%)p16.74(11.21%)d99.99(88.12%) 0.000004551 - 2.249754337
56 RY*(20)O2 s(0.21%)p0.38(0.08%)d99.99(99.71%) 0.000000090 - 7.178762740
57 RY*(21)O2 s(0.63%)p12.25(7.75%)d99.99(91.62%) 0.000008773 - 1.963103843
58 RY*(22)O2 s(0.17%)p1.12(0.19%)d99.99(99.64%) 0.000000175 - 6.861979284
59 RY*(1)H3 s(0.00%)p1.00(100.00%) 0.001538880 - 1.644607289
60 RY*(2)H3 s(72.15%)p0.39(27.85%) 0.001060230 - 0.792227977
61 RY*(3)H3 s(38.42%)p1.60(61.58%) 0.000972895 - 1.534052388
62 RY*(4)H3 s(84.52%)p0.18(15.48%) 0.000263588 - 2.106982676
63 RY*(5)H3 s(5.03%)p18.86(94.97%) 0.000003755 - 2.610932263
64 RY*(1)H4 s(95.46%)p0.05(4.54%) 0.000699923 - 0.635083355
65 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000161903 - 1.793722448
66 RY*(3)H4 s(27.27%)p2.67(72.73%) 0.000120384 - 2.339036306
67 RY*(4)H4 s(76.21%)p0.31(23.79%) 0.000073720 - 2.239686328
68 RY*(5)H4 s(1.11%)p89.01(98.89%) 0.000034147 - 2.048864613
69 RY*(1)H5 s(89.57%)p0.12(10.43%) 0.001107005 - 0.576929669
70 RY*(2)H5 s(0.25%)p99.99(99.75%) 0.000181355 - 1.809971919
71 RY*(3)H5 s(38.40%)p1.60(61.60%) 0.000117334 - 2.111818118
72 RY*(4)H5 s(69.42%)p0.44(30.58%) 0.000076712 - 2.097924642
73 RY*(5)H5 s(2.40%)p40.66(97.60%) 0.000008237 - 2.435528170
74 RY*(1)H6 s(89.57%)p0.12(10.43%) 0.001107005 - 0.576929669
75 RY*(2)H6 s(0.25%)p99.99(99.75%) 0.000181355 - 1.809971919
76 RY*(3)H6 s(38.40%)p1.60(61.60%) 0.000117334 - 2.111818118
77 RY*(4)H6 s(69.42%)p0.44(30.58%) 0.000076712 - 2.097924642
78 RY*(5)H6 s(2.40%)p40.66(97.60%) 0.000008237 - 2.435528170

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 316, 317 1.998567858 - -0.818879842
2 BD(1)C1-H4 318, 319 1.992679039 - -0.517242424
3 BD(1)C1-H5 320, 321 1.997377635 - -0.520996075
4 BD(1)C1-H6 322, 323 1.997377636 - -0.520996076
5 BD(1)O2-H3 324, 325 1.990116993 - -0.717118787
6 CR(1)C1 326 1.999347080 - -10.092259116
7 CR(1)O2 327 1.999793261 - -18.932057094
8 LP(1)O2 328 1.983161209 - -0.615372224
9 LP(2)O2 329 1.961000623 - -0.302467631
10 RY*(1)C1 330 0.002808710 - 0.959885687
11 RY*(2)C1 331 0.002451958 - 1.512547911
12 RY*(3)C1 332 0.001810420 - 1.434734133
13 RY*(4)C1 333 0.000041888 - 0.970719904
14 RY*(5)C1 334 0.000000000 - 2.700765689
15 RY*(6)C1 335 0.000000005 - 0.436608830
16 RY*(7)C1 336 0.000000181 - 0.665633869
17 RY*(8)C1 337 0.000001974 - 2.404144723
18 RY*(9)C1 338 0.000000117 - 0.425235347
19 RY*(10)C1 339 0.000000000 - 1.979688166
20 RY*(11)C1 340 -0.000000000 - 1.979578399
21 RY*(12)C1 341 -0.000000000 - 0.397142615
22 RY*(13)C1 342 0.000000014 - 22.962659498
23 RY*(14)C1 343 0.000000035 - 2.994094248
24 RY*(15)C1 344 -0.000000000 - 1.630658737
25 RY*(16)C1 345 -0.000000000 - 2.719299648
26 RY*(17)C1 346 0.000001143 - 0.671170421
27 RY*(18)C1 347 -0.000000000 - 2.771469241
28 RY*(19)C1 348 0.000000008 - 2.241011269
29 RY*(20)C1 349 0.000000146 - 2.533994470
30 RY*(21)C1 350 0.000000029 - 2.240384189
31 RY*(22)C1 351 0.000000000 - 2.651434718
32 RY*(1)O2 352 0.002296605 - 0.596076633
33 RY*(2)O2 353 0.001181174 - 0.889702978
34 RY*(3)O2 354 0.000373171 - 0.801727809
35 RY*(4)O2 355 0.000039263 - 1.216979338
36 RY*(5)O2 356 0.000003592 - 1.402921531
37 RY*(6)O2 357 0.000000504 - 4.641954421
38 RY*(7)O2 358 0.000000000 - 49.518238079
39 RY*(8)O2 359 0.000000704 - 1.131481621
40 RY*(9)O2 360 0.000000890 - 4.628861089
41 RY*(10)O2 361 0.000000079 - 1.567661389
42 RY*(11)O2 362 -0.000000000 - 1.302346654
43 RY*(12)O2 363 -0.000000000 - 4.422174038
44 RY*(13)O2 364 0.000000449 - 1.977867237
45 RY*(14)O2 365 0.000000003 - 6.835618392
46 RY*(15)O2 366 -0.000000000 - 1.767582051
47 RY*(16)O2 367 -0.000000000 - 6.735941471
48 RY*(17)O2 368 -0.000000000 - 1.853410519
49 RY*(18)O2 369 -0.000000000 - 6.829304700
50 RY*(19)O2 370 0.000004551 - 2.249754337
51 RY*(20)O2 371 0.000000090 - 7.178762740
52 RY*(21)O2 372 0.000008773 - 1.963103843
53 RY*(22)O2 373 0.000000175 - 6.861979284
54 RY*(1)H3 374 0.001538880 - 1.644607289
55 RY*(2)H3 375 0.001060230 - 0.792227977
56 RY*(3)H3 376 0.000972895 - 1.534052388
57 RY*(4)H3 377 0.000263588 - 2.106982676
58 RY*(5)H3 378 0.000003755 - 2.610932263
59 RY*(1)H4 379 0.000699923 - 0.635083355
60 RY*(2)H4 380 0.000161903 - 1.793722448
61 RY*(3)H4 381 0.000120384 - 2.339036306
62 RY*(4)H4 382 0.000073720 - 2.239686328
63 RY*(5)H4 383 0.000034147 - 2.048864613
64 RY*(1)H5 384 0.001107005 - 0.576929669
65 RY*(2)H5 385 0.000181355 - 1.809971919
66 RY*(3)H5 386 0.000117334 - 2.111818118
67 RY*(4)H5 387 0.000076712 - 2.097924642
68 RY*(5)H5 388 0.000008237 - 2.435528170
69 RY*(1)H6 389 0.001107005 - 0.576929669
70 RY*(2)H6 390 0.000181355 - 1.809971919
71 RY*(3)H6 391 0.000117334 - 2.111818118
72 RY*(4)H6 392 0.000076712 - 2.097924642
73 RY*(5)H6 393 0.000008237 - 2.435528170
74 BD*(1)C1-O2 0.001154710 - 0.280823322
75 BD*(1)C1-H4 0.012978123 - 0.385028894
76 BD*(1)C1-H5 0.020659107 - 0.373936153
77 BD*(1)C1-H6 0.020659107 - 0.373936153
78 BD*(1)O2-H3 0.006190254 - 0.431466426

Quote

WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL.