WebMO Job Summary

33235: N (quartet), 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 N(4)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -54.6007233647 Hartree
Dipole Moment 0.0000 Debye
Server class (33751)
CPU time 1.8 sec

Partial Charges

Atom Symbol Charge
1 N 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -14.4348
2 A1G 1 α -0.81423
3 T1U 1 α -0.3599
4 T1U 1 α -0.3599
5 T1U 1 α -0.3599
6 A1G 0 α 0.05746
7 T1U 0 α 0.10703
8 T1U 0 α 0.10703
9 T1U 0 α 0.10703
10 T1U 0 α 0.72233
11 T1U 0 α 0.72233
12 T1U 0 α 0.72233
13 A1G 0 α 0.88195
14 T2G 0 α 0.9542
15 T2G 0 α 0.9542
16 T2G 0 α 0.9542
17 EG 0 α 0.9542
18 EG 0 α 0.9542
19 T1U 0 α 3.65783
20 T1U 0 α 3.65783
21 T1U 0 α 3.65783
22 T2G 0 α 4.59271
23 T2G 0 α 4.59271
24 T2G 0 α 4.59271
25 EG 0 α 4.59271
26 EG 0 α 4.59271
27 A1G 0 α 35.07916
28 A1G 1 β -14.37613
29 A1G 1 β -0.6193
30 T1U 0 β -0.11686
31 T1U 0 β -0.11686
32 T1U 0 β -0.11686
33 A1G 0 β 0.07486
34 T1U 0 β 0.13281
35 T1U 0 β 0.13281
36 T1U 0 β 0.13281
37 T1U 0 β 0.80604
38 T1U 0 β 0.80604
39 T1U 0 β 0.80604
40 A1G 0 β 0.969
41 T2G 0 β 1.04873
42 T2G 0 β 1.04873
43 T2G 0 β 1.04873
44 EG 0 β 1.04873
45 EG 0 β 1.04873
46 T1U 0 β 3.78082
47 T1U 0 β 3.78082
48 T1U 0 β 3.78082
49 T2G 0 β 4.77139
50 T2G 0 β 4.77139
51 T2G 0 β 4.77139
52 EG 0 β 4.77139
53 EG 0 β 4.77139
54 A1G 0 β 35.13945
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -1.50000  

Natural Population Analysis

Atom Symbol Charge
1 N 1.50000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 0.999999620 - -14.424713392
2 N1 Val(2S) 0.999118778 - -0.823291296
3 N1 Ryd(3S) 0.000881222 - 0.329339370
4 N1 Ryd(4S) 0.000000380 - 12.754702600
5 N1 Ryd(5S) 0.000000000 - 22.933510814
6 N1 Val(2p) 1.000000000 - -0.359897886
7 N1 Ryd(5p) 0.000000000 - 2.958730323
8 N1 Ryd(3p) 0.000000000 - 0.414489790
9 N1 Ryd(4p) 0.000000000 - 1.113969398
10 N1 Val(2p) 1.000000000 - -0.359897886
11 N1 Ryd(5p) 0.000000000 - 2.958730323
12 N1 Ryd(3p) 0.000000000 - 0.414489790
13 N1 Ryd(4p) 0.000000000 - 1.113969398
14 N1 Val(2p) 1.000000000 - -0.359897886
15 N1 Ryd(5p) 0.000000000 - 2.958730323
16 N1 Ryd(3p) 0.000000000 - 0.414489790
17 N1 Ryd(4p) 0.000000000 - 1.113969398
18 N1 Ryd(3d) 0.000000000 - 0.961560587
19 N1 Ryd(4d) 0.000000000 - 4.585353278
20 N1 Ryd(3d) 0.000000000 - 0.961560587
21 N1 Ryd(4d) 0.000000000 - 4.585353278
22 N1 Ryd(3d) 0.000000000 - 0.961560587
23 N1 Ryd(4d) 0.000000000 - 4.585353278
24 N1 Ryd(3d) 0.000000000 - 0.961560587
25 N1 Ryd(4d) 0.000000000 - 4.585353278
26 N1 Ryd(3d) 0.000000000 - 0.961560587
27 N1 Ryd(4d) 0.000000000 - 4.585353278

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)N1 s(100.00%) 0.999999620 α -14.424713392
2 LP(1)N1 s(100.00%) 1.000000000 α -0.824308813
3 LP(2)N1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.359897886
4 LP(3)N1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.359897886
5 LP(4)N1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.359897886
6 RY*(1)N1 s(100.00%) 0.000000000 α 0.330356886
7 RY*(2)N1 s(100.00%) 0.000000380 α 12.754702600
8 RY*(3)N1 s(100.00%) 0.000000000 α 22.933510814
9 RY*(4)N1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.958730323
10 RY*(5)N1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.414489790
11 RY*(6)N1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.113969398
12 RY*(7)N1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.958730323
13 RY*(8)N1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.414489790
14 RY*(9)N1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.113969398
15 RY*(10)N1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.958730323
16 RY*(11)N1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.414489790
17 RY*(12)N1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.113969398
18 RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.961560587
19 RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.585353278
20 RY*(15)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.961560587
21 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.585353278
22 RY*(17)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.961560587
23 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.585353278
24 RY*(19)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.961560587
25 RY*(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.585353278
26 RY*(21)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.961560587
27 RY*(22)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.585353278
28 CR(1)N1 s(100.00%) 0.999999620 β -14.367808815
29 LP(1)N1 s(100.00%) 1.000000000 β -0.627613768
30 LP(2)N1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.400702243
31 LP(3)N1 s(0.00%)p1.00(100.00%) 0.000000380 β 12.795969535
32 LP(4)N1 s(0.00%)p1.00(100.00%) -0.000000000 β 22.986627739
33 RY*(1)N1 s(100.00%) 0.000000000 β -0.100556027
34 RY*(2)N1 s(100.00%) 0.000000000 β 3.075121837
35 RY*(3)N1 s(100.00%) 0.000000000 β 0.466716557
36 RY*(4)N1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.161526599
37 RY*(5)N1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.100556027
38 RY*(6)N1 s(0.00%)p1.00(100.00%) 0.000000000 β 3.075121837
39 RY*(7)N1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.466716557
40 RY*(8)N1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.161526599
41 RY*(9)N1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.100556027
42 RY*(10)N1 s(0.00%)p1.00(100.00%) 0.000000000 β 3.075121837
43 RY*(11)N1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.466716557
44 RY*(12)N1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.161526599
45 RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.061296063
46 RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.758828867
47 RY*(15)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.061296063
48 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.758828867
49 RY*(17)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.061296063
50 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.758828867
51 RY*(19)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.061296063
52 RY*(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.758828867
53 RY*(21)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.061296063
54 RY*(22)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.758828867

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)N1 289 0.999999620 α -14.424713392
2 LP(1)N1 290 1.000000000 α -0.824308813
3 LP(2)N1 291 1.000000000 α -0.359897886
4 LP(3)N1 292 1.000000000 α -0.359897886
5 LP(4)N1 293 1.000000000 α -0.359897886
6 RY*(1)N1 294 0.000000000 α 0.330356886
7 RY*(2)N1 295 0.000000380 α 12.754702600
8 RY*(3)N1 296 0.000000000 α 22.933510814
9 RY*(4)N1 297 0.000000000 α 2.958730323
10 RY*(5)N1 298 0.000000000 α 0.414489790
11 RY*(6)N1 299 0.000000000 α 1.113969398
12 RY*(7)N1 300 0.000000000 α 2.958730323
13 RY*(8)N1 301 0.000000000 α 0.414489790
14 RY*(9)N1 302 0.000000000 α 1.113969398
15 RY*(10)N1 303 0.000000000 α 2.958730323
16 RY*(11)N1 304 0.000000000 α 0.414489790
17 RY*(12)N1 305 0.000000000 α 1.113969398
18 RY*(13)N1 306 0.000000000 α 0.961560587
19 RY*(14)N1 307 0.000000000 α 4.585353278
20 RY*(15)N1 308 0.000000000 α 0.961560587
21 RY*(16)N1 309 0.000000000 α 4.585353278
22 RY*(17)N1 310 0.000000000 α 0.961560587
23 RY*(18)N1 311 0.000000000 α 4.585353278
24 RY*(19)N1 312 0.000000000 α 0.961560587
25 RY*(20)N1 313 0.000000000 α 4.585353278
26 RY*(21)N1 314 0.000000000 α 0.961560587
27 RY*(22)N1 315 0.000000000 α 4.585353278
28 CR(1)N1 316 0.999999620 β -14.367808815
29 LP(1)N1 317 1.000000000 β -0.627613768
30 LP(2)N1 318 -0.000000000 β 0.400702243
31 LP(3)N1 319 0.000000380 β 12.795969535
32 LP(4)N1 320 -0.000000000 β 22.986627739
33 RY*(1)N1 321 0.000000000 β -0.100556027
34 RY*(2)N1 322 0.000000000 β 3.075121837
35 RY*(3)N1 323 0.000000000 β 0.466716557
36 RY*(4)N1 324 0.000000000 β 1.161526599
37 RY*(5)N1 325 0.000000000 β -0.100556027
38 RY*(6)N1 326 0.000000000 β 3.075121837
39 RY*(7)N1 327 0.000000000 β 0.466716557
40 RY*(8)N1 328 0.000000000 β 1.161526599
41 RY*(9)N1 329 0.000000000 β -0.100556027
42 RY*(10)N1 330 0.000000000 β 3.075121837
43 RY*(11)N1 331 0.000000000 β 0.466716557
44 RY*(12)N1 332 0.000000000 β 1.161526599
45 RY*(13)N1 333 0.000000000 β 1.061296063
46 RY*(14)N1 334 0.000000000 β 4.758828867
47 RY*(15)N1 335 0.000000000 β 1.061296063
48 RY*(16)N1 336 0.000000000 β 4.758828867
49 RY*(17)N1 337 0.000000000 β 1.061296063
50 RY*(18)N1 338 0.000000000 β 4.758828867
51 RY*(19)N1 339 0.000000000 β 1.061296063
52 RY*(20)N1 340 0.000000000 β 4.758828867
53 RY*(21)N1 341 0.000000000 β 1.061296063
54 RY*(22)N1 342 0.000000000 β 4.758828867

Quote

FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT.