GENERAL INFO

Title: /functional-test/CeBn PBE0-D3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495351
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C43H88CeN3P3
Calculation type: Geometry optimization TS
Method(s): DFT (pbe0, 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 N3 2.135040
Ce1 N8 2.141638
Ce1 C4 2.565569
Ce1 C9 2.942535
Ce1 N10 2.137340
P2 C45 1.902066
P2 C19 1.904247
P2 C32 1.904844
P2 N3 1.561741
C4 H5 1.087993
C4 C9 1.435356
C4 H6 1.092279
P7 C58 1.903083
P7 C71 1.904395
P7 C84 1.900841
P7 N8 1.560354
C9 C11 1.415146
C9 C97 1.414056
N10 P99 1.562243
C11 H12 1.085867
C11 C13 1.379478
C13 C15 1.393515
C13 H14 1.085333
C15 C17 1.385618
C15 H16 1.083236
C17 C97 1.387050
C17 H18 1.085262
C19 C20 1.530551
C19 C24 1.533210
C19 C28 1.527425
C20 H23 1.088998
C20 H22 1.094776
C20 H21 1.089222
C24 H26 1.094704
C24 H27 1.089811
C24 H25 1.086570
C28 H30 1.095396
C28 H31 1.089599
C28 H29 1.090134
C32 C37 1.527888
C32 C33 1.531164
C32 C41 1.531833
C33 H35 1.094454
C33 H34 1.090982
C33 H36 1.088919
C37 H38 1.089527
C37 H40 1.089934
C37 H39 1.095350
C41 H43 1.094522
C41 H42 1.086973
C41 H44 1.091175
C45 C46 1.530942
C45 C54 1.527120
C45 C50 1.533092
C46 H49 1.089083
C46 H48 1.094789
C46 H47 1.090133
C50 H53 1.090880
C50 H51 1.087255
C50 H52 1.094903
C54 H55 1.090192
C54 H57 1.089589
C54 H56 1.095481
C58 C63 1.533196
C58 C67 1.527773
C58 C59 1.531519
C59 H61 1.094479
C59 H62 1.090044
C59 H60 1.088674
C63 H65 1.094754
C63 H64 1.090730
C63 H66 1.087046
C67 H70 1.090210
C67 H69 1.095284
C67 H68 1.089412
C71 C76 1.527419
C71 C80 1.533555
C71 C72 1.530434
C72 H74 1.094718
C72 H73 1.088955
C72 H75 1.089336
C76 H77 1.089498
C76 H79 1.090008
C76 H78 1.095433
C80 H83 1.086756
C80 H81 1.091280
C80 H82 1.094835
C84 C89 1.529680
C84 C85 1.527636
C84 C93 1.533153
C85 H88 1.090224
C85 H86 1.089370
C85 H87 1.095387
C89 H90 1.088999
C89 H91 1.094537
C89 H92 1.089780
C93 H96 1.087081
C93 H94 1.090816
C93 H95 1.095015
C97 H98 1.086026
P99 C100 1.900567
P99 C126 1.898070
P99 C113 1.903825
C100 C101 1.527237
C100 C105 1.532722
C100 C109 1.530522
C101 H103 1.095434
C101 H102 1.089660
C101 H104 1.089984
C105 H107 1.090096
C105 H106 1.086437
C105 H108 1.094836
C109 H111 1.094844
C109 H112 1.091304
C109 H110 1.088778
C113 C122 1.527510
C113 C118 1.530987
C113 C114 1.533303
C114 H116 1.090696
C114 H115 1.087129
C114 H117 1.094883
C118 H119 1.094773
C118 H121 1.088903
C118 H120 1.089433
C122 H125 1.090281
C122 H123 1.089584
C122 H124 1.095451
C126 C127 1.533375
C126 C135 1.531302
C126 C131 1.527514
C127 H128 1.089979
C127 H129 1.094372
C127 H130 1.086983
C131 H132 1.095341
C131 H133 1.090120
C131 H134 1.089647
C135 H138 1.090706
C135 H136 1.089311
C135 H137 1.094548

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 6026.838703 -6026.946036 -0.107334
y 10015.068099 -10016.355108 -1.287008
z 11108.804957 -11110.119105 -1.314148
μ [Debye] 4.6832

Quadrupole moment

NUC ELEC TOTAL
xx 94911.175644 -95177.193785 -266.018141
yy 236695.073583 -237028.805377 -333.731793
zz 289681.426682 -290019.302698 -337.876016
xy 135228.824833 -135251.506130 -22.681297
xz 149937.963003 -149959.634583 -21.671580
yz 248639.127328 -248714.768634 -75.641305
1/3 trace -312.541984
Anisotropy 158.114043

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 -3353.183813500 Eh
D3 Dispersion correction -0.166118607

IR spectrum

Selected frequency :


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