WebMO Job Summary

33551: Ni (singlet), 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 Ni
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -1508.20037748 Hartree
Dipole Moment 0.0000 Debye
Server class (34156)
CPU time 2.9 sec

Partial Charges

Atom Symbol Charge
1 Ni -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -299.73319
2 A1G 2 α -35.63626
3 T1U 2 α -31.09996
4 T1U 2 α -31.07383
5 T1U 2 α -31.07383
6 A1G 2 α -3.9142
7 T1U 2 α -2.52605
8 T1U 2 α -2.49821
9 T1U 2 α -2.49821
10 - 2 α -0.20893
11 - 2 α -0.20893
12 - 2 α -0.18933
13 - 2 α -0.18933
14 - 2 α -0.17588
15 - 0 α -0.11594
16 T1U 0 α -0.00317
17 T1U 0 α -0.00317
18 T1U 0 α -0.00257
19 - 0 α 0.01397
20 - 0 α 0.21605
21 T1U 0 α 0.22413
22 T1U 0 α 0.22413
23 T1U 0 α 0.22626
24 - 0 α 0.30395
25 - 0 α 0.30395
26 - 0 α 0.30513
27 - 0 α 0.30513
28 - 0 α 0.31003
29 T2G 0 α 1.62627
30 T2G 0 α 1.62627
31 T2G 0 α 1.63096
32 EG 0 α 1.63096
33 EG 0 α 1.63345
34 - 0 α 1.80068
35 - 0 α 1.80168
36 - 0 α 1.80168
37 - 0 α 1.96916
38 - 0 α 1.96916
39 A2U 0 α 1.97294
40 - 0 α 1.97294
41 - 0 α 1.97835
42 - 0 α 1.97835
43 - 0 α 1.9802
44 A1G 0 α 3.28492
45 EG 0 α 6.78925
46 T2G 0 α 6.78948
47 T2G 0 α 6.78948
48 T2G 0 α 6.80758
49 EG 0 α 6.80758
50 - 0 α 7.27354
51 - 0 α 7.2759
52 - 0 α 7.2759
53 - 0 α 7.28475
54 A2U 0 α 7.28475
55 - 0 α 7.29749
56 - 0 α 7.29749
57 T1U 0 α 8.72092
58 T1U 0 α 8.74347
59 T1U 0 α 8.74347
60 A1G 0 α 29.47673
61 T1U 0 α 36.28578
62 T1U 0 α 36.32088
63 T1U 0 α 36.32088
64 A1G 0 α 161.96381
65 A1G 0 α 844.64681
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Ni -0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Ni1 Cor(1S) 2.000000000 - -299.728452340
2 Ni1 Cor(2S) 1.999999711 - -35.085737246
3 Ni1 Cor(3S) 1.999988221 - -4.469326071
4 Ni1 Val(4S) 0.737763613 - -0.137698445
5 Ni1 Ryd(7S) -0.000000000 - 78.049981177
6 Ni1 Ryd(10S) -0.000000000 - 522.253829041
7 Ni1 Ryd(5S) -0.000000000 - 1.410861195
8 Ni1 Ryd(8S) 0.000000000 - 170.317245559
9 Ni1 Ryd(6S) 0.000000000 - 13.990909217
10 Ni1 Ryd(9S) 0.000000000 - 253.578956639
11 Ni1 Cor(2p) 1.999999984 - -31.026104574
12 Ni1 Cor(3p) 1.999990341 - -2.545904006
13 Ni1 Val(5p) 0.000002170 - 1.976761174
14 Ni1 Ryd(6p) -0.000000000 - 2.781065283
15 Ni1 Ryd(4p) -0.000000000 - 0.023035856
16 Ni1 Ryd(7p) -0.000000000 - 17.273003201
17 Ni1 Ryd(8p) 0.000000014 - 25.033139846
18 Ni1 Cor(2p) 1.999999984 - -31.026104572
19 Ni1 Cor(3p) 1.999990341 - -2.545904001
20 Ni1 Val(5p) 0.000002170 - 1.976761179
21 Ni1 Ryd(6p) 0.000000000 - 2.781065285
22 Ni1 Ryd(4p) 0.000000000 - 0.023035856
23 Ni1 Ryd(7p) 0.000000000 - 17.273003206
24 Ni1 Ryd(8p) 0.000000014 - 25.033139850
25 Ni1 Cor(2p) 1.999999942 - -31.051922484
26 Ni1 Cor(3p) 1.999986071 - -2.574046482
27 Ni1 Val(5p) 0.000008681 - 1.967710031
28 Ni1 Ryd(6p) 0.000000000 - 2.782013334
29 Ni1 Ryd(4p) -0.000000000 - 0.024257684
30 Ni1 Ryd(7p) 0.000000000 - 17.257857514
31 Ni1 Ryd(8p) 0.000000054 - 24.999303124
32 Ni1 Val(3d) 1.999832507 - -0.189257975
33 Ni1 Ryd(4d) 0.000167240 - 0.596893444
34 Ni1 Ryd(5d) 0.000000245 - 1.503900831
35 Ni1 Ryd(6d) 0.000000008 - 6.642801199
36 Ni1 Val(3d) 1.999804077 - -0.208855720
37 Ni1 Ryd(4d) 0.000195748 - 0.590092685
38 Ni1 Ryd(5d) 0.000000175 - 1.505219344
39 Ni1 Ryd(6d) 0.000000000 - 6.624314887
40 Ni1 Val(3d) 1.999804077 - -0.208855716
41 Ni1 Ryd(4d) 0.000195748 - 0.590092688
42 Ni1 Ryd(5d) 0.000000175 - 1.505219347
43 Ni1 Ryd(6d) 0.000000000 - 6.624314891
44 Ni1 Val(3d) 1.999832507 - -0.189257975
45 Ni1 Ryd(4d) 0.000167240 - 0.596893445
46 Ni1 Ryd(5d) 0.000000245 - 1.503900831
47 Ni1 Ryd(6d) 0.000000008 - 6.642801200
48 Ni1 Val(3d) 1.262223934 - -0.153579466
49 Ni1 Ryd(4d) 0.000015789 - 0.599030737
50 Ni1 Ryd(5d) 0.000008192 - 1.509402291
51 Ni1 Ryd(6d) 0.000000540 - 6.624121566
52 Ni1 Ryd(5f) 0.000004383 - 6.984030600
53 Ni1 Ryd(4f) 0.000000869 - 2.269597847
54 Ni1 Ryd(5f) 0.000007361 - 6.986278767
55 Ni1 Ryd(4f) 0.000000130 - 2.267918748
56 Ni1 Ryd(5f) 0.000007361 - 6.986278772
57 Ni1 Ryd(4f) 0.000000130 - 2.267918751
58 Ni1 Ryd(5f) 0.000000000 - 6.995334025
59 Ni1 Ryd(4f) 0.000000000 - 2.262359668
60 Ni1 Ryd(5f) 0.000000000 - 6.995334025
61 Ni1 Ryd(4f) 0.000000000 - 2.262359668
62 Ni1 Ryd(5f) 0.000000000 - 7.008897720
63 Ni1 Ryd(4f) 0.000000000 - 2.257754860
64 Ni1 Ryd(5f) 0.000000000 - 7.008897720
65 Ni1 Ryd(4f) 0.000000000 - 2.257754860

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Ni1 s(100.00%) 2.000000000 α -299.728452340
2 CR(2)Ni1 s(100.00%) 1.999999711 α -35.085737246
3 CR(3)Ni1 s(100.00%) 1.999988221 α -4.469326071
4 CR(4)Ni1 s(0.00%)p1.00(100.00%) 1.999999984 α -31.026104574
5 CR(5)Ni1 s(0.00%)p1.00(100.00%) 1.999990341 α -2.545904006
6 CR(6)Ni1 s(0.00%)p1.00(100.00%) 1.999999984 α -31.026104572
7 CR(7)Ni1 s(0.00%)p1.00(100.00%) 1.999990341 α -2.545904001
8 CR(8)Ni1 s(0.00%)p1.00(100.00%) 1.999999942 α -31.051922484
9 CR(9)Ni1 s(0.00%)p1.00(100.00%) 1.999986071 α -2.574046482
10 LP(1)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -0.189326276
11 LP(2)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -0.208931560
12 LP(3)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -0.208931556
13 LP(4)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -0.189326276
14 LP(5)Ni1 s(36.89%)p0.00(0.00%)d1.71(63.11%) 2.000000000 α -0.175976154
15 LP*(6)Ni1 s(63.11%)p0.00(0.00%)d0.58(36.89%) 0.000000000 α -0.115307209
16 LP*(7)Ni1 s(100.00%) -0.000000000 α 78.049981177
17 LP*(8)Ni1 s(100.00%) -0.000000000 α 522.253829041
18 LP*(9)Ni1 s(100.00%) -0.000000000 α 1.410861195
19 RY*(1)Ni1 s(100.00%) -0.000000000 α 170.317245559
20 RY*(2)Ni1 s(100.00%) -0.000000000 α 13.990909217
21 RY*(3)Ni1 s(100.00%) 0.000000000 α 253.578956639
22 RY*(4)Ni1 s(0.00%)p1.00(100.00%) 0.000002170 α 1.976761174
23 RY*(5)Ni1 s(0.00%)p1.00(100.00%) -0.000000000 α 2.781065283
24 RY*(6)Ni1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.023035856
25 RY*(7)Ni1 s(0.00%)p1.00(100.00%) -0.000000000 α 17.273003201
26 RY*(8)Ni1 s(0.00%)p1.00(100.00%) 0.000000014 α 25.033139846
27 RY*(9)Ni1 s(0.00%)p1.00(100.00%) 0.000002170 α 1.976761179
28 RY*(10)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.781065285
29 RY*(11)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.023035856
30 RY*(12)Ni1 s(0.00%)p1.00(100.00%) -0.000000000 α 17.273003206
31 RY*(13)Ni1 s(0.00%)p1.00(100.00%) 0.000000014 α 25.033139850
32 RY*(14)Ni1 s(0.00%)p1.00(100.00%) 0.000008681 α 1.967710031
33 RY*(15)Ni1 s(0.00%)p1.00(100.00%) -0.000000000 α 2.782013334
34 RY*(16)Ni1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.024257684
35 RY*(17)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 α 17.257857514
36 RY*(18)Ni1 s(0.00%)p1.00(100.00%) 0.000000054 α 24.999303124
37 RY*(19)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.596959194
38 RY*(20)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.503903927
39 RY*(21)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.642800655
40 RY*(22)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.590170897
41 RY*(23)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.505216872
42 RY*(24)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 6.624314988
43 RY*(25)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.590170899
44 RY*(26)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.505216874
45 RY*(27)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 6.624314992
46 RY*(28)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.596959194
47 RY*(29)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.503903928
48 RY*(30)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 6.642800655
49 RY*(31)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000008685 α 0.599033331
50 RY*(32)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000002912 α 1.509404061
51 RY*(33)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000472 α 6.624122654
52 RY*(34)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000004383 α 6.984030600
53 RY*(35)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000869 α 2.269597847
54 RY*(36)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000007361 α 6.986278767
55 RY*(37)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000130 α 2.267918748
56 RY*(38)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000007361 α 6.986278772
57 RY*(39)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000130 α 2.267918751
58 RY*(40)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 6.995334025
59 RY*(41)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.262359668
60 RY*(42)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 6.995334025
61 RY*(43)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.262359668
62 RY*(44)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 7.008897720
63 RY*(45)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.257754860
64 RY*(46)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 7.008897720
65 RY*(47)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.257754860

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Ni1 3129 2.000000000 α -299.728452340
2 CR(2)Ni1 3130 1.999999711 α -35.085737246
3 CR(3)Ni1 3131 1.999988221 α -4.469326071
4 CR(4)Ni1 3132 1.999999984 α -31.026104574
5 CR(5)Ni1 3133 1.999990341 α -2.545904006
6 CR(6)Ni1 3134 1.999999984 α -31.026104572
7 CR(7)Ni1 3135 1.999990341 α -2.545904001
8 CR(8)Ni1 3136 1.999999942 α -31.051922484
9 CR(9)Ni1 3137 1.999986071 α -2.574046482
10 LP(1)Ni1 3138 2.000000000 α -0.189326276
11 LP(2)Ni1 3139 2.000000000 α -0.208931560
12 LP(3)Ni1 3140 2.000000000 α -0.208931556
13 LP(4)Ni1 3141 2.000000000 α -0.189326276
14 LP(5)Ni1 3142 2.000000000 α -0.175976154
15 LP*(6)Ni1 3143 0.000000000 α -0.115307209
16 LP*(7)Ni1 3144 -0.000000000 α 78.049981177
17 LP*(8)Ni1 3145 -0.000000000 α 522.253829041
18 LP*(9)Ni1 3146 -0.000000000 α 1.410861195
19 RY*(1)Ni1 3147 -0.000000000 α 170.317245559
20 RY*(2)Ni1 3148 -0.000000000 α 13.990909217
21 RY*(3)Ni1 3149 0.000000000 α 253.578956639
22 RY*(4)Ni1 3150 0.000002170 α 1.976761174
23 RY*(5)Ni1 3151 -0.000000000 α 2.781065283
24 RY*(6)Ni1 3152 -0.000000000 α 0.023035856
25 RY*(7)Ni1 3153 -0.000000000 α 17.273003201
26 RY*(8)Ni1 3154 0.000000014 α 25.033139846
27 RY*(9)Ni1 3155 0.000002170 α 1.976761179
28 RY*(10)Ni1 3156 0.000000000 α 2.781065285
29 RY*(11)Ni1 3157 0.000000000 α 0.023035856
30 RY*(12)Ni1 3158 -0.000000000 α 17.273003206
31 RY*(13)Ni1 3159 0.000000014 α 25.033139850
32 RY*(14)Ni1 3160 0.000008681 α 1.967710031
33 RY*(15)Ni1 3161 -0.000000000 α 2.782013334
34 RY*(16)Ni1 3162 -0.000000000 α 0.024257684
35 RY*(17)Ni1 3163 0.000000000 α 17.257857514
36 RY*(18)Ni1 3164 0.000000054 α 24.999303124
37 RY*(19)Ni1 3165 0.000000000 α 0.596959194
38 RY*(20)Ni1 3166 0.000000000 α 1.503903927
39 RY*(21)Ni1 3167 0.000000000 α 6.642800655
40 RY*(22)Ni1 3168 0.000000000 α 0.590170897
41 RY*(23)Ni1 3169 -0.000000000 α 1.505216872
42 RY*(24)Ni1 3170 -0.000000000 α 6.624314988
43 RY*(25)Ni1 3171 0.000000000 α 0.590170899
44 RY*(26)Ni1 3172 -0.000000000 α 1.505216874
45 RY*(27)Ni1 3173 -0.000000000 α 6.624314992
46 RY*(28)Ni1 3174 -0.000000000 α 0.596959194
47 RY*(29)Ni1 3175 -0.000000000 α 1.503903928
48 RY*(30)Ni1 3176 -0.000000000 α 6.642800655
49 RY*(31)Ni1 3177 0.000008685 α 0.599033331
50 RY*(32)Ni1 3178 0.000002912 α 1.509404061
51 RY*(33)Ni1 3179 0.000000472 α 6.624122654
52 RY*(34)Ni1 3180 0.000004383 α 6.984030600
53 RY*(35)Ni1 3181 0.000000869 α 2.269597847
54 RY*(36)Ni1 3182 0.000007361 α 6.986278767
55 RY*(37)Ni1 3183 0.000000130 α 2.267918748
56 RY*(38)Ni1 3184 0.000007361 α 6.986278772
57 RY*(39)Ni1 3185 0.000000130 α 2.267918751
58 RY*(40)Ni1 3186 0.000000000 α 6.995334025
59 RY*(41)Ni1 3187 0.000000000 α 2.262359668
60 RY*(42)Ni1 3188 0.000000000 α 6.995334025
61 RY*(43)Ni1 3189 0.000000000 α 2.262359668
62 RY*(44)Ni1 3190 0.000000000 α 7.008897720
63 RY*(45)Ni1 3191 0.000000000 α 2.257754860
64 RY*(46)Ni1 3192 0.000000000 α 7.008897720
65 RY*(47)Ni1 3193 0.000000000 α 2.257754860

Quote

IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE