WebMO Job Summary

33243: Mg, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry Mg
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -200.093264097 Hartree
Dipole Moment 0.0000 Debye
Server class (33759)
CPU time 1.7 sec

Partial Charges

Atom Symbol Charge
1 Mg 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -46.78953
2 A1G 2 α -3.0885
3 T1U 2 α -1.8335
4 T1U 2 α -1.8335
5 T1U 2 α -1.8335
6 A1G 2 α -0.19451
7 T1U 0 α -0.03392
8 T1U 0 α -0.03392
9 T1U 0 α -0.03392
10 A1G 0 α 0.00715
11 T1U 0 α 0.02964
12 T1U 0 α 0.02964
13 T1U 0 α 0.02964
14 T2G 0 α 0.14105
15 T2G 0 α 0.14105
16 T2G 0 α 0.14105
17 EG 0 α 0.14105
18 EG 0 α 0.14105
19 A1G 0 α 0.16024
20 T1U 0 α 0.16152
21 T1U 0 α 0.16152
22 T1U 0 α 0.16152
23 T1U 0 α 0.6336
24 T1U 0 α 0.6336
25 T1U 0 α 0.6336
26 T2G 0 α 0.75329
27 T2G 0 α 0.75329
28 T2G 0 α 0.75329
29 EG 0 α 0.75329
30 EG 0 α 0.75329
31 A1G 0 α 2.96314
32 T1U 0 α 5.77919
33 T1U 0 α 5.77919
34 T1U 0 α 5.77919
35 A1G 0 α 102.73055
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Mg 0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Mg1 Cor(1S) 2.000000000 - -34.281313460
2 Mg1 Cor(2S) 2.000000000 - -11.639381609
3 Mg1 Val(3S) 2.000000000 - -4.151851914
4 Mg1 Ryd(6S) -0.000000000 - 17.037135367
5 Mg1 Ryd(4S) -0.000000000 - 0.103539442
6 Mg1 Ryd(7S) 0.000000000 - 88.487799543
7 Mg1 Ryd(5S) 0.000000000 - 0.232612384
8 Mg1 Cor(2p) 2.000000000 - -1.833495646
9 Mg1 Ryd(6p) -0.000000000 - 3.068909135
10 Mg1 Ryd(4p) -0.000000000 - 0.015278263
11 Mg1 Ryd(3p) 0.000000000 - 0.004546508
12 Mg1 Ryd(5p) 0.000000000 - 0.177076746
13 Mg1 Ryd(7p) 0.000000000 - 3.304218138
14 Mg1 Cor(2p) 2.000000000 - -1.833495646
15 Mg1 Ryd(6p) -0.000000000 - 3.068909135
16 Mg1 Ryd(4p) -0.000000000 - 0.015278263
17 Mg1 Ryd(3p) 0.000000000 - 0.004546508
18 Mg1 Ryd(5p) 0.000000000 - 0.177076746
19 Mg1 Ryd(7p) 0.000000000 - 3.304218138
20 Mg1 Cor(2p) 2.000000000 - -1.833495646
21 Mg1 Ryd(6p) -0.000000000 - 3.068909135
22 Mg1 Ryd(4p) 0.000000000 - 0.015278263
23 Mg1 Ryd(3p) 0.000000000 - 0.004546508
24 Mg1 Ryd(5p) 0.000000000 - 0.177076746
25 Mg1 Ryd(7p) 0.000000000 - 3.304218138
26 Mg1 Ryd(3d) 0.000000000 - 0.252772729
27 Mg1 Ryd(4d) -0.000000000 - 0.641561736
28 Mg1 Ryd(3d) 0.000000000 - 0.252772729
29 Mg1 Ryd(4d) 0.000000000 - 0.641561736
30 Mg1 Ryd(3d) 0.000000000 - 0.252772729
31 Mg1 Ryd(4d) 0.000000000 - 0.641561736
32 Mg1 Ryd(3d) 0.000000000 - 0.252772729
33 Mg1 Ryd(4d) 0.000000000 - 0.641561736
34 Mg1 Ryd(3d) 0.000000000 - 0.252772729
35 Mg1 Ryd(4d) 0.000000000 - 0.641561736

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Mg1 s(100.00%) 2.000000000 α -34.281313460
2 CR(2)Mg1 s(100.00%) 2.000000000 α -11.639381609
3 CR(3)Mg1 s(0.00%)p1.00(100.00%) 2.000000000 α -1.833495646
4 CR(4)Mg1 s(0.00%)p1.00(100.00%) 2.000000000 α -1.833495646
5 CR(5)Mg1 s(0.00%)p1.00(100.00%) 2.000000000 α -1.833495646
6 LP(1)Mg1 s(100.00%) 2.000000000 α -4.151851914
7 RY*(1)Mg1 s(100.00%) -0.000000000 α 17.037135367
8 RY*(2)Mg1 s(100.00%) -0.000000000 α 0.103539442
9 RY*(3)Mg1 s(100.00%) 0.000000000 α 88.487799543
10 RY*(4)Mg1 s(100.00%) 0.000000000 α 0.232612384
11 RY*(5)Mg1 s(0.00%)p1.00(100.00%) -0.000000000 α 3.068909135
12 RY*(6)Mg1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.015278263
13 RY*(7)Mg1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.004546508
14 RY*(8)Mg1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.177076746
15 RY*(9)Mg1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.304218138
16 RY*(10)Mg1 s(0.00%)p1.00(100.00%) -0.000000000 α 3.068909135
17 RY*(11)Mg1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.015278263
18 RY*(12)Mg1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.004546508
19 RY*(13)Mg1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.177076746
20 RY*(14)Mg1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.304218138
21 RY*(15)Mg1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.068909135
22 RY*(16)Mg1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.015278263
23 RY*(17)Mg1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.004546508
24 RY*(18)Mg1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.177076746
25 RY*(19)Mg1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.304218138
26 RY*(20)Mg1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.252772729
27 RY*(21)Mg1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.641561736
28 RY*(22)Mg1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.252772729
29 RY*(23)Mg1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.641561736
30 RY*(24)Mg1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.252772729
31 RY*(25)Mg1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.641561736
32 RY*(26)Mg1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.252772729
33 RY*(27)Mg1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.641561736
34 RY*(28)Mg1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.252772729
35 RY*(29)Mg1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.641561736

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Mg1 645 2.000000000 α -34.281313460
2 CR(2)Mg1 646 2.000000000 α -11.639381609
3 CR(3)Mg1 647 2.000000000 α -1.833495646
4 CR(4)Mg1 648 2.000000000 α -1.833495646
5 CR(5)Mg1 649 2.000000000 α -1.833495646
6 LP(1)Mg1 650 2.000000000 α -4.151851914
7 RY*(1)Mg1 651 -0.000000000 α 17.037135367
8 RY*(2)Mg1 652 -0.000000000 α 0.103539442
9 RY*(3)Mg1 653 0.000000000 α 88.487799543
10 RY*(4)Mg1 654 0.000000000 α 0.232612384
11 RY*(5)Mg1 655 -0.000000000 α 3.068909135
12 RY*(6)Mg1 656 -0.000000000 α 0.015278263
13 RY*(7)Mg1 657 0.000000000 α 0.004546508
14 RY*(8)Mg1 658 0.000000000 α 0.177076746
15 RY*(9)Mg1 659 0.000000000 α 3.304218138
16 RY*(10)Mg1 660 -0.000000000 α 3.068909135
17 RY*(11)Mg1 661 0.000000000 α 0.015278263
18 RY*(12)Mg1 662 0.000000000 α 0.004546508
19 RY*(13)Mg1 663 -0.000000000 α 0.177076746
20 RY*(14)Mg1 664 0.000000000 α 3.304218138
21 RY*(15)Mg1 665 0.000000000 α 3.068909135
22 RY*(16)Mg1 666 -0.000000000 α 0.015278263
23 RY*(17)Mg1 667 0.000000000 α 0.004546508
24 RY*(18)Mg1 668 0.000000000 α 0.177076746
25 RY*(19)Mg1 669 0.000000000 α 3.304218138
26 RY*(20)Mg1 670 0.000000000 α 0.252772729
27 RY*(21)Mg1 671 0.000000000 α 0.641561736
28 RY*(22)Mg1 672 0.000000000 α 0.252772729
29 RY*(23)Mg1 673 0.000000000 α 0.641561736
30 RY*(24)Mg1 674 0.000000000 α 0.252772729
31 RY*(25)Mg1 675 0.000000000 α 0.641561736
32 RY*(26)Mg1 676 0.000000000 α 0.252772729
33 RY*(27)Mg1 677 0.000000000 α 0.641561736
34 RY*(28)Mg1 678 0.000000000 α 0.252772729
35 RY*(29)Mg1 679 0.000000000 α 0.641561736

Quote

...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519