GENERAL INFO

Title: /functional-test/CeBn TPSSh-D3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495355
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C43H88CeN3P3
Calculation type: Geometry optimization TS
Method(s): DFT (tpssh, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge -0
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
Ce1 N8 2.159324
Ce1 C4 2.614260
Ce1 N3 2.154897
Ce1 C9 2.904964
Ce1 N10 2.154968
P2 C45 1.907998
P2 C19 1.909975
P2 C32 1.910683
P2 N3 1.567286
C4 H5 1.087454
C4 H6 1.091299
C4 C9 1.432845
P7 N8 1.565548
P7 C71 1.909286
P7 C58 1.908943
P7 C84 1.906851
C9 C11 1.422654
C9 C97 1.421825
N10 P99 1.567565
C11 H12 1.085893
C11 C13 1.383229
C13 C15 1.398695
C13 H14 1.085249
C15 C17 1.390511
C15 H16 1.083272
C17 C97 1.391192
C17 H18 1.085101
C19 C20 1.538770
C19 C24 1.542075
C19 C28 1.535345
C20 H22 1.095183
C20 H21 1.089323
C20 H23 1.089715
C24 H26 1.095193
C24 H27 1.090081
C24 H25 1.087151
C28 H30 1.095862
C28 H31 1.090289
C28 H29 1.090531
C32 C33 1.539327
C32 C37 1.535832
C32 C41 1.540756
C33 H35 1.094955
C33 H34 1.090601
C33 H36 1.089664
C37 H38 1.090059
C37 H39 1.095787
C37 H40 1.090536
C41 H42 1.087615
C41 H43 1.094927
C41 H44 1.091345
C45 C54 1.535021
C45 C50 1.541783
C45 C46 1.539157
C46 H48 1.095187
C46 H47 1.089889
C46 H49 1.089711
C50 H53 1.090887
C50 H52 1.095459
C50 H51 1.087824
C54 H57 1.090339
C54 H56 1.095945
C54 H55 1.090602
C58 C67 1.535723
C58 C59 1.540156
C58 C63 1.542030
C59 H60 1.089410
C59 H62 1.090037
C59 H61 1.094921
C63 H64 1.090960
C63 H65 1.095289
C63 H66 1.087614
C67 H70 1.090650
C67 H68 1.090192
C67 H69 1.095736
C71 C76 1.535285
C71 C80 1.542364
C71 C72 1.538761
C72 H75 1.089692
C72 H74 1.095070
C72 H73 1.089742
C76 H77 1.090271
C76 H79 1.090399
C76 H78 1.095844
C80 H83 1.087298
C80 H81 1.091352
C80 H82 1.095188
C84 C89 1.538089
C84 C85 1.535673
C84 C93 1.541876
C85 H88 1.090686
C85 H87 1.095825
C85 H86 1.090060
C89 H90 1.089725
C89 H91 1.094888
C89 H92 1.089870
C93 H96 1.087370
C93 H94 1.090992
C93 H95 1.095533
C97 H98 1.085878
P99 C100 1.905932
P99 C126 1.903925
P99 C113 1.909166
C100 C101 1.535133
C100 C105 1.541408
C100 C109 1.538745
C101 H103 1.095869
C101 H102 1.090357
C101 H104 1.090446
C105 H107 1.090514
C105 H106 1.087046
C105 H108 1.095276
C109 H112 1.091484
C109 H111 1.095102
C109 H110 1.089525
C113 C122 1.535453
C113 C118 1.539373
C113 C114 1.542120
C114 H116 1.090826
C114 H115 1.087614
C114 H117 1.095313
C118 H119 1.095088
C118 H121 1.089657
C118 H120 1.089898
C122 H125 1.090684
C122 H123 1.090333
C122 H124 1.095874
C126 C127 1.542164
C126 C135 1.539891
C126 C131 1.535391
C127 H128 1.089890
C127 H129 1.094888
C127 H130 1.087611
C131 H132 1.095778
C131 H133 1.090521
C131 H134 1.090406
C135 H138 1.090806
C135 H136 1.090018
C135 H137 1.095006

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 6027.519368 -6027.707055 -0.187687
y 10018.470342 -10019.704490 -1.234148
z 11110.082467 -11111.305256 -1.222789
μ [Debye] 4.4416

Quadrupole moment

NUC ELEC TOTAL
xx 95027.770752 -95297.074172 -269.303421
yy 236914.113754 -237245.553310 -331.439556
zz 289722.120483 -290055.640379 -333.519896
xy 135302.448002 -135326.155139 -23.707136
xz 150041.417589 -150064.270974 -22.853385
yz 248703.408914 -248775.171598 -71.762684
1/3 trace -311.420958
Anisotropy 150.655423

Orbitals specifications

Serial 1
Label a
Occupied orbitals 221
Secondary orbitals 1937
Number of basis functions 2158

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy tpssh -3355.983567487 Eh
D3 Dispersion correction -0.213036766

IR spectrum

Selected frequency :


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