GENERAL INFO

Title: /functional-test/CeBn PBE0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495350
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C43H88CeN3P3
Calculation type: Geometry optimization TS
Method(s): DFT (pbe0, 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 2.151087
Ce1 N3 2.145571
Ce1 C4 2.528522
Ce1 N10 2.145253
P2 C45 1.908826
P2 C19 1.909150
P2 N3 1.563967
P2 C32 1.910049
C4 H6 1.095328
C4 C9 1.451804
C4 H5 1.092300
P7 N8 1.563945
P7 C71 1.909789
P7 C84 1.908136
P7 C58 1.909359
C9 C11 1.409037
C9 C97 1.408701
N10 P99 1.565908
C11 H12 1.086268
C11 C13 1.383191
C13 H14 1.085572
C13 C15 1.390198
C15 C17 1.388679
C15 H16 1.083620
C17 C97 1.384287
C17 H18 1.085444
C19 C20 1.531309
C19 C24 1.532797
C19 C28 1.528599
C20 H22 1.094886
C20 H21 1.090256
C20 H23 1.089354
C24 H26 1.094912
C24 H27 1.090120
C24 H25 1.086941
C28 H30 1.095513
C28 H31 1.089677
C28 H29 1.090274
C32 C37 1.528539
C32 C33 1.532085
C32 C41 1.531858
C33 H36 1.089114
C33 H34 1.091387
C33 H35 1.094649
C37 H38 1.089788
C37 H40 1.090115
C37 H39 1.095505
C41 H44 1.090521
C41 H43 1.094836
C41 H42 1.087354
C45 C54 1.528291
C45 C46 1.531599
C45 C50 1.532981
C46 H48 1.094875
C46 H47 1.091080
C46 H49 1.089417
C50 H53 1.090725
C50 H52 1.095000
C50 H51 1.087414
C54 H55 1.090145
C54 H57 1.089767
C54 H56 1.095623
C58 C63 1.532409
C58 C59 1.531622
C58 C67 1.528735
C59 H62 1.090708
C59 H61 1.094601
C59 H60 1.089010
C63 H65 1.094933
C63 H66 1.087086
C63 H64 1.090154
C67 H70 1.090083
C67 H69 1.095463
C67 H68 1.089819
C71 C76 1.528448
C71 C80 1.533009
C71 C72 1.531274
C72 H74 1.094964
C72 H73 1.089357
C72 H75 1.090508
C76 H77 1.089638
C76 H79 1.090104
C76 H78 1.095607
C80 H83 1.087174
C80 H81 1.090862
C80 H82 1.095022
C84 C89 1.531146
C84 C85 1.528459
C84 C93 1.532862
C85 H88 1.090280
C85 H87 1.095560
C85 H86 1.089670
C89 H90 1.089387
C89 H91 1.094860
C89 H92 1.090471
C93 H96 1.087060
C93 H94 1.090485
C93 H95 1.095061
C97 H98 1.085918
P99 C100 1.907958
P99 C126 1.904031
P99 C113 1.910090
C100 C101 1.528457
C100 C105 1.532683
C100 C109 1.531387
C101 H103 1.095677
C101 H102 1.089640
C101 H104 1.090031
C105 H107 1.090263
C105 H106 1.086731
C105 H108 1.095082
C109 H112 1.091263
C109 H111 1.095037
C109 H110 1.089329
C113 C118 1.531330
C113 C122 1.528533
C113 C114 1.532810
C114 H116 1.090723
C114 H115 1.087267
C114 H117 1.095155
C118 H120 1.090225
C118 H121 1.089063
C118 H119 1.095065
C122 H123 1.089724
C122 H124 1.095644
C122 H125 1.090136
C126 C127 1.533099
C126 C135 1.531586
C126 C131 1.528977
C127 H128 1.090006
C127 H129 1.094525
C127 H130 1.087232
C131 H132 1.095357
C131 H133 1.090319
C131 H134 1.089717
C135 H138 1.090631
C135 H136 1.089562
C135 H137 1.094320

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 6025.592803 -6025.497934 0.094869
y 10002.628829 -10004.038416 -1.409587
z 11101.077580 -11102.662120 -1.584540
μ [Debye] 5.3959

Quadrupole moment

NUC ELEC TOTAL
xx 95454.393268 -95712.480847 -258.087578
yy 236408.700222 -236747.568455 -338.868233
zz 290137.325217 -290490.561718 -353.236501
xy 134953.255559 -134972.955551 -19.699992
xz 149776.433456 -149795.884362 -19.450906
yz 248212.143046 -248298.861622 -86.718577
1/3 trace -316.730771
Anisotropy 180.975844

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 pbe0 -3353.021141368 Eh

IR spectrum

Selected frequency :


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