WebMO Job Summary

33276: Ti (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 Ti
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -849.290555451 Hartree
Dipole Moment 0.0000 Debye
Server class (33800)
CPU time 2.6 sec

Partial Charges

Atom Symbol Charge
1 Ti -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -178.87842
2 A1G 2 α -19.88772
3 T1U 2 α -16.62895
4 T1U 2 α -16.59784
5 T1U 2 α -16.59784
6 - 2 α -2.38313
7 - 2 α -1.52466
8 - 2 α -1.47833
9 - 2 α -1.47833
10 - 2 α -0.18431
11 - 2 α -0.1777
12 - 0 α -0.1151
13 - 0 α -0.10047
14 - 0 α -0.10047
15 - 0 α -0.0655
16 - 0 α -0.04049
17 - 0 α -0.03426
18 - 0 α -0.03426
19 - 0 α 0.0025
20 - 0 α 0.12238
21 - 0 α 0.12756
22 - 0 α 0.13501
23 - 0 α 0.13501
24 - 0 α 0.13505
25 - 0 α 0.13602
26 - 0 α 0.13902
27 - 0 α 0.13902
28 - 0 α 0.14826
29 - 0 α 0.8242
30 T2G 0 α 0.83238
31 T2G 0 α 0.83297
32 T2G 0 α 0.83297
33 - 0 α 0.85793
34 - 0 α 0.93739
35 - 0 α 0.93889
36 - 0 α 0.93889
37 A2U 0 α 0.93923
38 - 0 α 0.95374
39 - 0 α 0.95374
40 - 0 α 0.95428
41 - 0 α 1.09435
42 - 0 α 1.11904
43 - 0 α 1.11904
44 - 0 α 1.77969
45 - 0 α 3.50524
46 T2G 0 α 3.51758
47 T2G 0 α 3.51758
48 T2G 0 α 3.53511
49 - 0 α 3.55441
50 - 0 α 3.73317
51 - 0 α 3.73937
52 - 0 α 3.73937
53 A2U 0 α 3.75092
54 - 0 α 3.7595
55 - 0 α 3.78059
56 - 0 α 3.78059
57 - 0 α 5.44964
58 - 0 α 5.49627
59 - 0 α 5.49627
60 A1G 0 α 17.63064
61 T1U 0 α 24.00658
62 T1U 0 α 24.05146
63 T1U 0 α 24.05146
64 A1G 0 α 108.48746
65 A1G 0 α 595.79279
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Ti -0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Ti1 Cor(1S) 2.000000000 - -178.876012954
2 Ti1 Cor(2S) 1.999998716 - -19.802920316
3 Ti1 Cor(3S) 1.999862952 - -2.464478882
4 Ti1 Val(4S) 1.856123096 - -0.178340867
5 Ti1 Ryd(7S) -0.000000000 - 92.276360592
6 Ti1 Ryd(10S) -0.000000000 - 376.059486210
7 Ti1 Ryd(6S) -0.000000000 - 8.295117366
8 Ti1 Ryd(5S) 0.000000000 - 2.218439685
9 Ti1 Ryd(8S) 0.000000000 - 102.944541640
10 Ti1 Ryd(9S) 0.000000000 - 142.021787090
11 Ti1 Cor(2p) 1.999999899 - -16.586575939
12 Ti1 Cor(3p) 1.999897135 - -1.489398728
13 Ti1 Val(5p) 0.000006851 - 0.643722984
14 Ti1 Ryd(7p) 0.000000056 - 12.510766525
15 Ti1 Ryd(4p) 0.000000000 - 0.049611900
16 Ti1 Ryd(8p) 0.000000000 - 15.792233825
17 Ti1 Ryd(6p) -0.000000000 - 1.770902286
18 Ti1 Cor(2p) 1.999999746 - -16.617462145
19 Ti1 Cor(3p) 1.999840409 - -1.535825505
20 Ti1 Val(5p) 0.000027405 - 0.615556903
21 Ti1 Ryd(7p) 0.000000225 - 12.468146034
22 Ti1 Ryd(4p) 0.000000000 - 0.048211350
23 Ti1 Ryd(8p) 0.000000000 - 15.745878054
24 Ti1 Ryd(6p) -0.000000000 - 1.759390496
25 Ti1 Cor(2p) 1.999999899 - -16.586575939
26 Ti1 Cor(3p) 1.999897135 - -1.489398728
27 Ti1 Val(5p) 0.000006851 - 0.643722984
28 Ti1 Ryd(7p) 0.000000056 - 12.510766525
29 Ti1 Ryd(4p) -0.000000000 - 0.049611900
30 Ti1 Ryd(8p) -0.000000000 - 15.792233825
31 Ti1 Ryd(6p) 0.000000000 - 1.770902286
32 Ti1 Val(3d) 0.000000000 - -0.099914735
33 Ti1 Ryd(4d) 0.000000000 - 0.432121768
34 Ti1 Ryd(5d) 0.000000000 - 0.825677870
35 Ti1 Ryd(6d) 0.000000000 - 3.231217239
36 Ti1 Val(3d) 1.999968099 - -0.184302678
37 Ti1 Ryd(4d) 0.000031798 - 0.427440184
38 Ti1 Ryd(5d) 0.000000104 - 0.826749916
39 Ti1 Ryd(6d) 0.000000000 - 3.248331814
40 Ti1 Val(3d) 0.000000000 - -0.099914735
41 Ti1 Ryd(4d) 0.000000000 - 0.432121768
42 Ti1 Ryd(5d) 0.000000000 - 0.825677870
43 Ti1 Ryd(6d) 0.000000000 - 3.231217239
44 Ti1 Val(3d) 0.107573762 - -0.105584102
45 Ti1 Ryd(4d) 0.000431425 - 0.431407987
46 Ti1 Ryd(5d) 0.000005295 - 0.825746158
47 Ti1 Ryd(6d) 0.000000945 - 3.230862973
48 Ti1 Val(3d) 0.035857921 - -0.077281055
49 Ti1 Ryd(4d) 0.000143808 - 0.447826989
50 Ti1 Ryd(5d) 0.000001765 - 0.831804007
51 Ti1 Ryd(6d) 0.000000315 - 3.255199661
52 Ti1 Ryd(5f) 0.000081988 - 2.649709002
53 Ti1 Ryd(4f) 0.000001173 - 2.069683932
54 Ti1 Ryd(5f) 0.000011697 - 2.655470897
55 Ti1 Ryd(4f) 0.000006433 - 2.070609742
56 Ti1 Ryd(5f) 0.000049447 - 2.635347079
57 Ti1 Ryd(4f) 0.000000133 - 2.062281266
58 Ti1 Ryd(5f) 0.000007251 - 2.634494485
59 Ti1 Ryd(4f) 0.000005647 - 2.058786200
60 Ti1 Ryd(5f) 0.000000000 - 2.632669067
61 Ti1 Ryd(4f) 0.000000000 - 2.057479815
62 Ti1 Ryd(5f) 0.000077542 - 2.628732590
63 Ti1 Ryd(4f) 0.000000386 - 2.057860390
64 Ti1 Ryd(5f) 0.000082412 - 2.628782934
65 Ti1 Ryd(4f) 0.000000222 - 2.058074389

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Ti1 s(100.00%) 2.000000000 α -178.876012954
2 CR(2)Ti1 s(100.00%) 1.999998716 α -19.802920316
3 CR(3)Ti1 s(100.00%) 1.999862952 α -2.464478882
4 CR(4)Ti1 s(0.00%)p1.00(100.00%) 1.999999899 α -16.586575939
5 CR(5)Ti1 s(0.00%)p1.00(100.00%) 1.999897135 α -1.489398728
6 CR(6)Ti1 s(0.00%)p1.00(100.00%) 1.999999746 α -16.617462145
7 CR(7)Ti1 s(0.00%)p1.00(100.00%) 1.999840409 α -1.535825505
8 CR(8)Ti1 s(0.00%)p1.00(100.00%) 1.999999899 α -16.586575939
9 CR(9)Ti1 s(0.00%)p1.00(100.00%) 1.999897135 α -1.489398728
10 LP(1)Ti1 s(92.81%)p0.00(0.00%)d0.08(7.19%) 2.000000000 α -0.183341540
11 LP(2)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -0.184312005
12 LP*(3)Ti1 s(0.00%)p1.00(17.17%)d0.00(0.00%) 0.000159591 α 2.386347512
13 LP*(4)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000137048 α 0.532872821
14 LP*(5)Ti1 s(0.00%)p1.00(6.66%)d0.00(0.00%) 0.000102865 α 2.377219263
15 LP*(6)Ti1 s(0.00%)p1.00(6.66%)d0.00(0.00%) 0.000102865 α 2.377219263
16 LP*(7)Ti1 s(100.00%) 0.000000000 α 102.944541640
17 LP*(8)Ti1 s(100.00%) 0.000000000 α 142.021787090
18 LP*(9)Ti1 s(0.00%)p1.00(91.88%)d0.00(0.00%) 0.000000000 α 0.804809808
19 RY*(1)Ti1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000056 α 12.510696429
20 RY*(2)Ti1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.049611900
21 RY*(3)Ti1 s(0.00%)p1.00(100.00%) 0.000000000 α 15.792233825
22 RY*(4)Ti1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.770902286
23 RY*(5)Ti1 s(0.00%)p1.00(64.34%)d0.00(0.00%) 0.000000001 α 1.335554536
24 RY*(6)Ti1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000225 α 12.467977931
25 RY*(7)Ti1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.048211350
26 RY*(8)Ti1 s(0.00%)p1.00(100.00%) 0.000000000 α 15.745878054
27 RY*(9)Ti1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.759390496
28 RY*(10)Ti1 s(0.00%)p1.00(92.29%)d0.00(0.00%) 0.000000000 α 0.800054271
29 RY*(11)Ti1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000056 α 12.510696426
30 RY*(12)Ti1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.049611900
31 RY*(13)Ti1 s(0.00%)p1.00(100.00%) 0.000000000 α 15.792233825
32 RY*(14)Ti1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.770902286
33 RY*(15)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α -0.099914735
34 RY*(16)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.432121768
35 RY*(17)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.825677870
36 RY*(18)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 3.231217239
37 RY*(19)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.427449910
38 RY*(20)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.826749537
39 RY*(21)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 3.248331793
40 RY*(22)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α -0.099914735
41 RY*(23)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.432121768
42 RY*(24)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.825677870
43 RY*(25)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 3.231217239
44 RY*(26)Ti1 s(5.49%)p0.00(0.00%)d17.20(94.51%) 0.000000000 α -0.102114331
45 RY*(27)Ti1 s(100.00%) -0.000000000 α 92.276360592
46 RY*(28)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000022 α 0.716438097
47 RY*(29)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000941 α 3.229198949
48 RY*(30)Ti1 s(1.70%)p0.00(0.00%)d57.96(98.30%) 0.000000000 α -0.074977434
49 RY*(31)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.483329085
50 RY*(32)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000007 α 0.805590237
51 RY*(33)Ti1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000314 α 3.254645868
52 RY*(34)Ti1 s(100.00%) -0.000000000 α 376.059486210
53 RY*(35)Ti1 s(0.00%)p1.00(0.10%)d0.00(0.00%) 0.000000030 α 2.372326974
54 RY*(36)Ti1 s(0.00%)p1.00(0.99%)d0.00(0.00%) 0.000000016 α 2.626482961
55 RY*(37)Ti1 s(0.00%)p1.00(0.45%)d0.00(0.00%) 0.000000014 α 2.332613745
56 RY*(38)Ti1 s(0.00%)p1.00(18.41%)d0.00(0.00%) 0.000000000 α 2.315263393
57 RY*(39)Ti1 s(0.00%)p1.00(0.06%)d0.00(0.00%) 0.000000010 α 1.974697719
58 RY*(40)Ti1 s(0.00%)p1.00(0.57%)d0.00(0.00%) 0.000000015 α 2.608367499
59 RY*(41)Ti1 s(0.00%)p1.00(0.39%)d0.00(0.00%) 0.000000000 α 1.898498695
60 RY*(42)Ti1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.632669067
61 RY*(43)Ti1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.057479815
62 RY*(44)Ti1 s(100.00%) -0.000000000 α 8.295117366
63 RY*(45)Ti1 s(0.00%)p1.00(0.02%)d0.00(0.00%) 0.000000015 α 1.915340922
64 RY*(46)Ti1 s(100.00%) 0.000000000 α 2.218439685
65 RY*(47)Ti1 s(0.00%)p1.00(0.02%)d0.00(0.00%) 0.000000017 α 1.988347516

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Ti1 1439 2.000000000 α -178.876012954
2 CR(2)Ti1 1440 1.999998716 α -19.802920316
3 CR(3)Ti1 1441 1.999862952 α -2.464478882
4 CR(4)Ti1 1442 1.999999899 α -16.586575939
5 CR(5)Ti1 1443 1.999897135 α -1.489398728
6 CR(6)Ti1 1444 1.999999746 α -16.617462145
7 CR(7)Ti1 1445 1.999840409 α -1.535825505
8 CR(8)Ti1 1446 1.999999899 α -16.586575939
9 CR(9)Ti1 1447 1.999897135 α -1.489398728
10 LP(1)Ti1 1448 2.000000000 α -0.183341540
11 LP(2)Ti1 1449 2.000000000 α -0.184312005
12 LP*(3)Ti1 1450 0.000159591 α 2.386347512
13 LP*(4)Ti1 1451 0.000137048 α 0.532872821
14 LP*(5)Ti1 1452 0.000102865 α 2.377219263
15 LP*(6)Ti1 1453 0.000102865 α 2.377219263
16 LP*(7)Ti1 1454 0.000000000 α 102.944541640
17 LP*(8)Ti1 1455 0.000000000 α 142.021787090
18 LP*(9)Ti1 1456 0.000000000 α 0.804809808
19 RY*(1)Ti1 1457 0.000000056 α 12.510696429
20 RY*(2)Ti1 1458 0.000000000 α 0.049611900
21 RY*(3)Ti1 1459 0.000000000 α 15.792233825
22 RY*(4)Ti1 1460 0.000000000 α 1.770902286
23 RY*(5)Ti1 1461 0.000000001 α 1.335554536
24 RY*(6)Ti1 1462 0.000000225 α 12.467977931
25 RY*(7)Ti1 1463 0.000000000 α 0.048211350
26 RY*(8)Ti1 1464 0.000000000 α 15.745878054
27 RY*(9)Ti1 1465 -0.000000000 α 1.759390496
28 RY*(10)Ti1 1466 0.000000000 α 0.800054271
29 RY*(11)Ti1 1467 0.000000056 α 12.510696426
30 RY*(12)Ti1 1468 0.000000000 α 0.049611900
31 RY*(13)Ti1 1469 0.000000000 α 15.792233825
32 RY*(14)Ti1 1470 0.000000000 α 1.770902286
33 RY*(15)Ti1 1471 0.000000000 α -0.099914735
34 RY*(16)Ti1 1472 0.000000000 α 0.432121768
35 RY*(17)Ti1 1473 0.000000000 α 0.825677870
36 RY*(18)Ti1 1474 0.000000000 α 3.231217239
37 RY*(19)Ti1 1475 -0.000000000 α 0.427449910
38 RY*(20)Ti1 1476 -0.000000000 α 0.826749537
39 RY*(21)Ti1 1477 -0.000000000 α 3.248331793
40 RY*(22)Ti1 1478 0.000000000 α -0.099914735
41 RY*(23)Ti1 1479 0.000000000 α 0.432121768
42 RY*(24)Ti1 1480 0.000000000 α 0.825677870
43 RY*(25)Ti1 1481 0.000000000 α 3.231217239
44 RY*(26)Ti1 1482 0.000000000 α -0.102114331
45 RY*(27)Ti1 1483 -0.000000000 α 92.276360592
46 RY*(28)Ti1 1484 0.000000022 α 0.716438097
47 RY*(29)Ti1 1485 0.000000941 α 3.229198949
48 RY*(30)Ti1 1486 0.000000000 α -0.074977434
49 RY*(31)Ti1 1487 0.000000000 α 0.483329085
50 RY*(32)Ti1 1488 0.000000007 α 0.805590237
51 RY*(33)Ti1 1489 0.000000314 α 3.254645868
52 RY*(34)Ti1 1490 -0.000000000 α 376.059486210
53 RY*(35)Ti1 1491 0.000000030 α 2.372326974
54 RY*(36)Ti1 1492 0.000000016 α 2.626482961
55 RY*(37)Ti1 1493 0.000000014 α 2.332613745
56 RY*(38)Ti1 1494 0.000000000 α 2.315263393
57 RY*(39)Ti1 1495 0.000000010 α 1.974697719
58 RY*(40)Ti1 1496 0.000000015 α 2.608367499
59 RY*(41)Ti1 1497 0.000000000 α 1.898498695
60 RY*(42)Ti1 1498 0.000000000 α 2.632669067
61 RY*(43)Ti1 1499 0.000000000 α 2.057479815
62 RY*(44)Ti1 1500 -0.000000000 α 8.295117366
63 RY*(45)Ti1 1501 0.000000015 α 1.915340922
64 RY*(46)Ti1 1502 0.000000000 α 2.218439685
65 RY*(47)Ti1 1503 0.000000017 α 1.988347516

Quote

IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY