WebMO Job Summary

33272: Ca, 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 Ca
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -677.576027248 Hartree
Dipole Moment 0.0000 Debye
Server class (33796)
CPU time 1.9 sec

Partial Charges

Atom Symbol Charge
1 Ca 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -145.38845
2 A1G 2 α -15.44302
3 T1U 2 α -12.57793
4 T1U 2 α -12.57793
5 T1U 2 α -12.57793
6 A1G 2 α -1.82399
7 T1U 2 α -1.09812
8 T1U 2 α -1.09812
9 T1U 2 α -1.09812
10 A1G 2 α -0.15422
11 T1U 0 α -0.03773
12 T1U 0 α -0.03773
13 T1U 0 α -0.03773
14 T2G 0 α -0.02471
15 T2G 0 α -0.02471
16 T2G 0 α -0.02471
17 EG 0 α -0.02471
18 EG 0 α -0.02471
19 A1G 0 α -0.00112
20 T1U 0 α 0.01046
21 T1U 0 α 0.01046
22 T1U 0 α 0.01046
23 T1U 0 α 0.07836
24 T1U 0 α 0.07836
25 T1U 0 α 0.07836
26 A1G 0 α 0.08292
27 T2G 0 α 0.37217
28 T2G 0 α 0.37217
29 T2G 0 α 0.37217
30 EG 0 α 0.37217
31 EG 0 α 0.37217
32 T1U 0 α 0.7029
33 T1U 0 α 0.7029
34 T1U 0 α 0.7029
35 A1G 0 α 1.51019
36 T2G 0 α 1.99831
37 T2G 0 α 1.99831
38 T2G 0 α 1.99831
39 EG 0 α 1.99831
40 EG 0 α 1.99831
41 T1U 0 α 4.09997
42 T1U 0 α 4.09997
43 T1U 0 α 4.09997
44 A1G 0 α 14.24665
45 T1U 0 α 108.26644
46 T1U 0 α 108.26644
47 T1U 0 α 108.26644
48 A1G 0 α 317.22706
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Ca -0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Ca1 Cor(4S) 2.000000000 - -9.743689853
2 Ca1 Cor(2S) 2.000000000 - -20.909636293
3 Ca1 Cor(1S) 2.000000000 - -119.648986718
4 Ca1 Val(3S) 2.000000000 - -12.507359779
5 Ca1 Ryd(5S) -0.000000000 - 8.794313440
6 Ca1 Ryd(9S) -0.000000000 - 161.584645664
7 Ca1 Ryd(6S) 0.000000000 - 18.497352416
8 Ca1 Ryd(8S) 0.000000000 - 103.335811166
9 Ca1 Ryd(7S) 0.000000000 - 40.853573868
10 Ca1 Cor(2p) 2.000000000 - -12.077256141
11 Ca1 Cor(3p) 2.000000000 - -1.598801951
12 Ca1 Ryd(7p) -0.000000000 - 19.300969171
13 Ca1 Ryd(6p) 0.000000000 - 9.169105497
14 Ca1 Ryd(4p) 0.000000000 - 0.033065537
15 Ca1 Ryd(9p) 0.000000000 - 42.936450220
16 Ca1 Ryd(8p) 0.000000000 - 39.100057484
17 Ca1 Ryd(5p) 0.000000000 - 2.580744962
18 Ca1 Cor(2p) 2.000000000 - -12.077256141
19 Ca1 Cor(3p) 2.000000000 - -1.598801951
20 Ca1 Ryd(7p) -0.000000000 - 19.300969171
21 Ca1 Ryd(6p) 0.000000000 - 9.169105497
22 Ca1 Ryd(4p) 0.000000000 - 0.033065537
23 Ca1 Ryd(9p) 0.000000000 - 42.936450220
24 Ca1 Ryd(8p) 0.000000000 - 39.100057484
25 Ca1 Ryd(5p) 0.000000000 - 2.580744962
26 Ca1 Cor(2p) 2.000000000 - -12.077256141
27 Ca1 Cor(3p) 2.000000000 - -1.598801951
28 Ca1 Ryd(7p) -0.000000000 - 19.300969171
29 Ca1 Ryd(6p) -0.000000000 - 9.169105497
30 Ca1 Ryd(4p) -0.000000000 - 0.033065537
31 Ca1 Ryd(9p) 0.000000000 - 42.936450220
32 Ca1 Ryd(8p) 0.000000000 - 39.100057484
33 Ca1 Ryd(5p) 0.000000000 - 2.580744962
34 Ca1 Ryd(5d) -0.000000000 - 1.879861753
35 Ca1 Ryd(4d) 0.000000000 - 0.408497500
36 Ca1 Ryd(3d) 0.000000000 - 0.057417165
37 Ca1 Ryd(5d) 0.000000000 - 1.879861753
38 Ca1 Ryd(4d) 0.000000000 - 0.408497500
39 Ca1 Ryd(3d) 0.000000000 - 0.057417165
40 Ca1 Ryd(5d) 0.000000000 - 1.879861753
41 Ca1 Ryd(4d) 0.000000000 - 0.408497500
42 Ca1 Ryd(3d) 0.000000000 - 0.057417165
43 Ca1 Ryd(5d) 0.000000000 - 1.879861753
44 Ca1 Ryd(4d) 0.000000000 - 0.408497500
45 Ca1 Ryd(3d) 0.000000000 - 0.057417165
46 Ca1 Ryd(5d) 0.000000000 - 1.879861753
47 Ca1 Ryd(4d) 0.000000000 - 0.408497500
48 Ca1 Ryd(3d) 0.000000000 - 0.057417165

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Ca1 s(100.00%) 2.000000000 α -9.743689853
2 CR(2)Ca1 s(100.00%) 2.000000000 α -20.909636293
3 CR(3)Ca1 s(100.00%) 2.000000000 α -119.648986718
4 CR(4)Ca1 s(0.00%)p1.00(100.00%) 2.000000000 α -12.077256141
5 CR(5)Ca1 s(0.00%)p1.00(100.00%) 2.000000000 α -1.598801951
6 CR(6)Ca1 s(0.00%)p1.00(100.00%) 2.000000000 α -12.077256141
7 CR(7)Ca1 s(0.00%)p1.00(100.00%) 2.000000000 α -1.598801951
8 CR(8)Ca1 s(0.00%)p1.00(100.00%) 2.000000000 α -12.077256141
9 CR(9)Ca1 s(0.00%)p1.00(100.00%) 2.000000000 α -1.598801951
10 LP(1)Ca1 s(100.00%) 2.000000000 α -12.507359779
11 RY*(1)Ca1 s(100.00%) -0.000000000 α 8.794313440
12 RY*(2)Ca1 s(100.00%) -0.000000000 α 161.584645664
13 RY*(3)Ca1 s(100.00%) -0.000000000 α 18.497352416
14 RY*(4)Ca1 s(100.00%) 0.000000000 α 103.335811166
15 RY*(5)Ca1 s(100.00%) 0.000000000 α 40.853573868
16 RY*(6)Ca1 s(0.00%)p1.00(100.00%) -0.000000000 α 19.300969171
17 RY*(7)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 9.169105497
18 RY*(8)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.033065537
19 RY*(9)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 42.936450220
20 RY*(10)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 39.100057484
21 RY*(11)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.580744962
22 RY*(12)Ca1 s(0.00%)p1.00(100.00%) -0.000000000 α 19.300969171
23 RY*(13)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 9.169105497
24 RY*(14)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.033065537
25 RY*(15)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 42.936450220
26 RY*(16)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 39.100057484
27 RY*(17)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.580744962
28 RY*(18)Ca1 s(0.00%)p1.00(100.00%) -0.000000000 α 19.300969171
29 RY*(19)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 9.169105497
30 RY*(20)Ca1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.033065537
31 RY*(21)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 42.936450220
32 RY*(22)Ca1 s(0.00%)p1.00(100.00%) -0.000000000 α 39.100057484
33 RY*(23)Ca1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.580744962
34 RY*(24)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.879861753
35 RY*(25)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.408497500
36 RY*(26)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.057417165
37 RY*(27)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.879861753
38 RY*(28)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.408497500
39 RY*(29)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.057417165
40 RY*(30)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.879861753
41 RY*(31)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.408497500
42 RY*(32)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.057417165
43 RY*(33)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.879861753
44 RY*(34)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.408497500
45 RY*(35)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.057417165
46 RY*(36)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.879861753
47 RY*(37)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.408497500
48 RY*(38)Ca1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.057417165

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Ca1 1196 2.000000000 α -9.743689853
2 CR(2)Ca1 1197 2.000000000 α -20.909636293
3 CR(3)Ca1 1198 2.000000000 α -119.648986718
4 CR(4)Ca1 1199 2.000000000 α -12.077256141
5 CR(5)Ca1 1200 2.000000000 α -1.598801951
6 CR(6)Ca1 1201 2.000000000 α -12.077256141
7 CR(7)Ca1 1202 2.000000000 α -1.598801951
8 CR(8)Ca1 1203 2.000000000 α -12.077256141
9 CR(9)Ca1 1204 2.000000000 α -1.598801951
10 LP(1)Ca1 1205 2.000000000 α -12.507359779
11 RY*(1)Ca1 1206 -0.000000000 α 8.794313440
12 RY*(2)Ca1 1207 -0.000000000 α 161.584645664
13 RY*(3)Ca1 1208 -0.000000000 α 18.497352416
14 RY*(4)Ca1 1209 0.000000000 α 103.335811166
15 RY*(5)Ca1 1210 0.000000000 α 40.853573868
16 RY*(6)Ca1 1211 -0.000000000 α 19.300969171
17 RY*(7)Ca1 1212 0.000000000 α 9.169105497
18 RY*(8)Ca1 1213 0.000000000 α 0.033065537
19 RY*(9)Ca1 1214 0.000000000 α 42.936450220
20 RY*(10)Ca1 1215 0.000000000 α 39.100057484
21 RY*(11)Ca1 1216 0.000000000 α 2.580744962
22 RY*(12)Ca1 1217 -0.000000000 α 19.300969171
23 RY*(13)Ca1 1218 0.000000000 α 9.169105497
24 RY*(14)Ca1 1219 0.000000000 α 0.033065537
25 RY*(15)Ca1 1220 0.000000000 α 42.936450220
26 RY*(16)Ca1 1221 0.000000000 α 39.100057484
27 RY*(17)Ca1 1222 0.000000000 α 2.580744962
28 RY*(18)Ca1 1223 -0.000000000 α 19.300969171
29 RY*(19)Ca1 1224 0.000000000 α 9.169105497
30 RY*(20)Ca1 1225 -0.000000000 α 0.033065537
31 RY*(21)Ca1 1226 0.000000000 α 42.936450220
32 RY*(22)Ca1 1227 -0.000000000 α 39.100057484
33 RY*(23)Ca1 1228 0.000000000 α 2.580744962
34 RY*(24)Ca1 1229 -0.000000000 α 1.879861753
35 RY*(25)Ca1 1230 0.000000000 α 0.408497500
36 RY*(26)Ca1 1231 0.000000000 α 0.057417165
37 RY*(27)Ca1 1232 0.000000000 α 1.879861753
38 RY*(28)Ca1 1233 0.000000000 α 0.408497500
39 RY*(29)Ca1 1234 0.000000000 α 0.057417165
40 RY*(30)Ca1 1235 0.000000000 α 1.879861753
41 RY*(31)Ca1 1236 0.000000000 α 0.408497500
42 RY*(32)Ca1 1237 0.000000000 α 0.057417165
43 RY*(33)Ca1 1238 0.000000000 α 1.879861753
44 RY*(34)Ca1 1239 0.000000000 α 0.408497500
45 RY*(35)Ca1 1240 0.000000000 α 0.057417165
46 RY*(36)Ca1 1241 0.000000000 α 1.879861753
47 RY*(37)Ca1 1242 0.000000000 α 0.408497500
48 RY*(38)Ca1 1243 0.000000000 α 0.057417165

Quote

THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE