WebMO Job Summary

33239: Ne, 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 Ne
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -128.96040079 Hartree
Dipole Moment 0.0000 Debye
Server class (33755)
CPU time 1.7 sec

Partial Charges

Atom Symbol Charge
1 Ne 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -30.97187
2 A1G 2 α -1.46152
3 T1U 2 α -0.57669
4 T1U 2 α -0.57669
5 T1U 2 α -0.57669
6 A1G 0 α 0.14565
7 T1U 0 α 0.2331
8 T1U 0 α 0.2331
9 T1U 0 α 0.2331
10 T1U 0 α 1.4938
11 T1U 0 α 1.4938
12 T1U 0 α 1.4938
13 A1G 0 α 1.85175
14 T2G 0 α 2.57203
15 T2G 0 α 2.57203
16 T2G 0 α 2.57203
17 EG 0 α 2.57203
18 EG 0 α 2.57203
19 T1U 0 α 7.64782
20 T1U 0 α 7.64782
21 T1U 0 α 7.64782
22 T2G 0 α 11.78579
23 T2G 0 α 11.78579
24 T2G 0 α 11.78579
25 EG 0 α 11.78579
26 EG 0 α 11.78579
27 A1G 0 α 84.71395
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Ne 0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Ne1 Cor(1S) 2.000000000 - -30.000527487
2 Ne1 Val(2S) 2.000000000 - -2.432862334
3 Ne1 Ryd(5S) -0.000000000 - 84.118894232
4 Ne1 Ryd(4S) -0.000000000 - 1.655613134
5 Ne1 Ryd(3S) 0.000000000 - 0.936845125
6 Ne1 Val(2p) 2.000000000 - -0.576690241
7 Ne1 Ryd(4p) -0.000000000 - 1.502766348
8 Ne1 Ryd(3p) -0.000000000 - 1.479959459
9 Ne1 Ryd(5p) 0.000000000 - 6.392000019
10 Ne1 Val(2p) 2.000000000 - -0.576690241
11 Ne1 Ryd(4p) -0.000000000 - 1.502766348
12 Ne1 Ryd(3p) -0.000000000 - 1.479959459
13 Ne1 Ryd(5p) 0.000000000 - 6.392000019
14 Ne1 Val(2p) 2.000000000 - -0.576690241
15 Ne1 Ryd(4p) -0.000000000 - 1.502766348
16 Ne1 Ryd(3p) -0.000000000 - 1.479959459
17 Ne1 Ryd(5p) 0.000000000 - 6.392000019
18 Ne1 Ryd(3d) -0.000000000 - 2.727306121
19 Ne1 Ryd(4d) 0.000000000 - 11.630507677
20 Ne1 Ryd(3d) 0.000000000 - 2.727306121
21 Ne1 Ryd(4d) 0.000000000 - 11.630507677
22 Ne1 Ryd(3d) 0.000000000 - 2.727306121
23 Ne1 Ryd(4d) 0.000000000 - 11.630507677
24 Ne1 Ryd(3d) 0.000000000 - 2.727306121
25 Ne1 Ryd(4d) 0.000000000 - 11.630507677
26 Ne1 Ryd(3d) 0.000000000 - 2.727306121
27 Ne1 Ryd(4d) 0.000000000 - 11.630507677

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Ne1 s(100.00%) 2.000000000 α -30.000527487
2 LP(1)Ne1 s(100.00%) 2.000000000 α -2.432862334
3 LP(2)Ne1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.576690241
4 LP(3)Ne1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.576690241
5 LP(4)Ne1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.576690241
6 RY*(1)Ne1 s(100.00%) -0.000000000 α 84.118894232
7 RY*(2)Ne1 s(100.00%) -0.000000000 α 1.655613134
8 RY*(3)Ne1 s(100.00%) 0.000000000 α 0.936845125
9 RY*(4)Ne1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.502766348
10 RY*(5)Ne1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.479959459
11 RY*(6)Ne1 s(0.00%)p1.00(100.00%) -0.000000000 α 6.392000019
12 RY*(7)Ne1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.502766348
13 RY*(8)Ne1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.479959459
14 RY*(9)Ne1 s(0.00%)p1.00(100.00%) 0.000000000 α 6.392000019
15 RY*(10)Ne1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.502766348
16 RY*(11)Ne1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.479959459
17 RY*(12)Ne1 s(0.00%)p1.00(100.00%) -0.000000000 α 6.392000019
18 RY*(13)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 2.727306121
19 RY*(14)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 11.630507677
20 RY*(15)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 2.727306121
21 RY*(16)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 11.630507677
22 RY*(17)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.727306121
23 RY*(18)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 11.630507677
24 RY*(19)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.727306121
25 RY*(20)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 11.630507677
26 RY*(21)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.727306121
27 RY*(22)Ne1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 11.630507677

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Ne1 478 2.000000000 α -30.000527487
2 LP(1)Ne1 479 2.000000000 α -2.432862334
3 LP(2)Ne1 480 2.000000000 α -0.576690241
4 LP(3)Ne1 481 2.000000000 α -0.576690241
5 LP(4)Ne1 482 2.000000000 α -0.576690241
6 RY*(1)Ne1 483 -0.000000000 α 84.118894232
7 RY*(2)Ne1 484 -0.000000000 α 1.655613134
8 RY*(3)Ne1 485 0.000000000 α 0.936845125
9 RY*(4)Ne1 486 -0.000000000 α 1.502766348
10 RY*(5)Ne1 487 -0.000000000 α 1.479959459
11 RY*(6)Ne1 488 -0.000000000 α 6.392000019
12 RY*(7)Ne1 489 -0.000000000 α 1.502766348
13 RY*(8)Ne1 490 -0.000000000 α 1.479959459
14 RY*(9)Ne1 491 0.000000000 α 6.392000019
15 RY*(10)Ne1 492 -0.000000000 α 1.502766348
16 RY*(11)Ne1 493 -0.000000000 α 1.479959459
17 RY*(12)Ne1 494 -0.000000000 α 6.392000019
18 RY*(13)Ne1 495 -0.000000000 α 2.727306121
19 RY*(14)Ne1 496 -0.000000000 α 11.630507677
20 RY*(15)Ne1 497 -0.000000000 α 2.727306121
21 RY*(16)Ne1 498 -0.000000000 α 11.630507677
22 RY*(17)Ne1 499 0.000000000 α 2.727306121
23 RY*(18)Ne1 500 -0.000000000 α 11.630507677
24 RY*(19)Ne1 501 0.000000000 α 2.727306121
25 RY*(20)Ne1 502 0.000000000 α 11.630507677
26 RY*(21)Ne1 503 0.000000000 α 2.727306121
27 RY*(22)Ne1 504 0.000000000 α 11.630507677

Quote

AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1.