GENERAL INFO

Title: /functional-test/CeBn M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495357
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C43H88CeN3P3
Calculation type: Geometry optimization TS
Method(s): DFT (b-p, 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 2.186687
Ce1 C4 2.590121
Ce1 N8 2.192089
Ce1 N10 2.190394
P2 C45 1.942947
P2 C19 1.942617
P2 N3 1.580412
P2 C32 1.943602
C4 H6 1.098295
C4 C9 1.443822
C4 H5 1.096142
P7 C71 1.942796
P7 C84 1.942152
P7 N8 1.580738
P7 C58 1.943714
C9 C11 1.425135
C9 C97 1.424698
N10 P99 1.583770
C11 H12 1.092965
C11 C13 1.391382
C13 C15 1.401857
C13 H14 1.092491
C15 C17 1.399760
C15 H16 1.090400
C17 C97 1.393098
C17 H18 1.092321
C19 C24 1.542545
C19 C28 1.539107
C19 C20 1.541377
C20 H21 1.097443
C20 H23 1.096727
C20 H22 1.102192
C24 H27 1.097447
C24 H26 1.102126
C24 H25 1.094400
C28 H29 1.097310
C28 H31 1.096834
C28 H30 1.102966
C32 C37 1.538979
C32 C33 1.542300
C32 C41 1.541795
C33 H34 1.097989
C33 H35 1.102084
C33 H36 1.096533
C37 H39 1.102976
C37 H38 1.096950
C37 H40 1.097250
C41 H44 1.097828
C41 H42 1.094750
C41 H43 1.102021
C45 C54 1.538810
C45 C46 1.541855
C45 C50 1.542780
C46 H48 1.102258
C46 H47 1.098025
C46 H49 1.096732
C50 H53 1.097808
C50 H52 1.102230
C50 H51 1.094765
C54 H57 1.097081
C54 H55 1.097190
C54 H56 1.103077
C58 C63 1.542032
C58 C59 1.542011
C58 C67 1.539341
C59 H62 1.097971
C59 H61 1.101986
C59 H60 1.096422
C63 H65 1.102119
C63 H66 1.094375
C63 H64 1.097404
C67 H70 1.097133
C67 H69 1.102920
C67 H68 1.097120
C71 C76 1.538928
C71 C80 1.542743
C71 C72 1.541551
C72 H75 1.097582
C72 H74 1.102275
C72 H73 1.096735
C76 H77 1.096957
C76 H79 1.097196
C76 H78 1.103071
C80 H83 1.094488
C80 H81 1.097838
C80 H82 1.102193
C84 C89 1.541361
C84 C85 1.538930
C84 C93 1.542518
C85 H88 1.097296
C85 H87 1.103002
C85 H86 1.096986
C89 H92 1.097537
C89 H91 1.102132
C89 H90 1.096744
C93 H96 1.094300
C93 H94 1.097497
C93 H95 1.102134
C97 H98 1.093073
P99 C100 1.940901
P99 C126 1.937744
P99 C113 1.943578
C100 C101 1.539136
C100 C109 1.541551
C100 C105 1.542612
C101 H104 1.097179
C101 H103 1.103090
C101 H102 1.096841
C105 H106 1.094031
C105 H107 1.097539
C105 H108 1.102245
C109 H111 1.102225
C109 H112 1.098008
C109 H110 1.096755
C113 C118 1.541438
C113 C122 1.539016
C113 C114 1.542496
C114 H116 1.097748
C114 H115 1.094418
C114 H117 1.102284
C118 H121 1.096466
C118 H120 1.097405
C118 H119 1.102272
C122 H125 1.097139
C122 H123 1.096870
C122 H124 1.103070
C126 C135 1.541802
C126 C127 1.542813
C126 C131 1.539554
C127 H130 1.094407
C127 H128 1.097179
C127 H129 1.101827
C131 H133 1.097296
C131 H134 1.097044
C131 H132 1.102838
C135 H137 1.101748
C135 H138 1.097670
C135 H136 1.096864

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 6026.982582 -6026.995401 -0.012819
y 10003.091930 -10004.375799 -1.283869
z 11103.261057 -11104.667192 -1.406136
μ [Debye] 4.8398

Quadrupole moment

NUC ELEC TOTAL
xx 95818.937052 -96082.609075 -263.672023
yy 236738.921131 -237073.713941 -334.792810
zz 290429.629157 -290775.969083 -346.339926
xy 135095.559805 -135116.126389 -20.566584
xz 149982.474192 -150002.514824 -20.040632
yz 248022.656362 -248101.332446 -78.676083
1/3 trace -314.934919
Anisotropy 164.488159

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 b-p -3356.091805322 Eh

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License