GENERAL INFO

Title: /functional-test/CeBn TPSS-D3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495353
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C43H88CeN3P3
Calculation type: Geometry optimization Minimum
Method(s): DFT (tpss, 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 2.172669
Ce1 C4 2.653623
Ce1 N3 2.169256
Ce1 C9 2.874768
Ce1 N10 2.166739
P2 C45 1.919354
P2 C19 1.921073
P2 C32 1.921964
P2 N3 1.573352
C4 H6 1.092050
C4 C9 1.429414
C4 H5 1.089358
P7 N8 1.571931
P7 C71 1.919179
P7 C58 1.920291
P7 C84 1.918657
C9 C97 1.428315
C9 C11 1.428757
N10 P99 1.573123
C11 H12 1.088402
C11 C13 1.387328
C13 H14 1.087472
C13 C15 1.402014
C15 C17 1.395778
C15 H16 1.085631
C17 H18 1.087708
C17 C97 1.393488
C19 C20 1.542875
C19 C24 1.546226
C19 C28 1.539485
C20 H22 1.097747
C20 H21 1.091535
C20 H23 1.092401
C24 H26 1.097693
C24 H27 1.092793
C24 H25 1.089829
C28 H30 1.098460
C28 H31 1.092896
C28 H29 1.093021
C32 C33 1.543592
C32 C37 1.539932
C32 C41 1.545237
C33 H34 1.092768
C33 H35 1.097589
C33 H36 1.092304
C37 H38 1.092648
C37 H39 1.098373
C37 H40 1.093078
C41 H44 1.093821
C41 H42 1.090220
C41 H43 1.097470
C45 C54 1.539076
C45 C50 1.546112
C45 C46 1.543034
C46 H48 1.097685
C46 H47 1.091983
C46 H49 1.092358
C50 H53 1.093465
C50 H52 1.097943
C50 H51 1.090481
C54 H57 1.093035
C54 H56 1.098528
C54 H55 1.093082
C58 C67 1.539673
C58 C59 1.544332
C58 C63 1.546287
C59 H61 1.097516
C59 H62 1.092182
C59 H60 1.092121
C63 H64 1.093384
C63 H65 1.097772
C63 H66 1.090253
C67 H70 1.093093
C67 H69 1.098339
C67 H68 1.092978
C71 C76 1.539366
C71 C80 1.546632
C71 C72 1.543119
C72 H75 1.092501
C72 H74 1.097594
C72 H73 1.092532
C76 H79 1.092910
C76 H78 1.098412
C76 H77 1.092933
C80 H83 1.089983
C80 H81 1.093793
C80 H82 1.097596
C84 C89 1.542591
C84 C85 1.539855
C84 C93 1.546186
C85 H88 1.093252
C85 H87 1.098407
C85 H86 1.092633
C89 H91 1.097513
C89 H90 1.092429
C89 H92 1.092007
C93 H96 1.089918
C93 H94 1.093564
C93 H95 1.098083
C97 H98 1.088080
P99 C100 1.917351
P99 C126 1.915426
P99 C113 1.919824
C100 C101 1.539238
C100 C105 1.545688
C100 C109 1.543032
C101 H103 1.098443
C101 H102 1.093026
C101 H104 1.093001
C105 H107 1.093178
C105 H106 1.089828
C105 H108 1.097767
C109 H112 1.093778
C109 H111 1.097621
C109 H110 1.092217
C113 C122 1.539652
C113 C118 1.543539
C113 C114 1.546385
C114 H116 1.093737
C114 H115 1.090147
C114 H117 1.097846
C118 H119 1.097604
C118 H121 1.092362
C118 H120 1.092518
C122 H125 1.093196
C122 H123 1.092966
C122 H124 1.098433
C126 C127 1.546460
C126 C135 1.544299
C126 C131 1.539419
C127 H128 1.092386
C127 H129 1.097541
C127 H130 1.090182
C131 H132 1.098386
C131 H133 1.092987
C131 H134 1.093096
C135 H138 1.093303
C135 H136 1.092622
C135 H137 1.097594

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 6028.815628 -6029.036328 -0.220700
y 10022.025511 -10023.231748 -1.206237
z 11110.369962 -11111.557644 -1.187681
μ [Debye] 4.3391

Quadrupole moment

NUC ELEC TOTAL
xx 95180.355618 -95451.745575 -271.389957
yy 237172.751300 -237503.530255 -330.778955
zz 289670.759983 -290003.637105 -332.877122
xy 135339.753507 -135363.631071 -23.877564
xz 150150.908782 -150174.605682 -23.696900
yz 248761.672149 -248831.879780 -70.207631
1/3 trace -311.682011
Anisotropy 147.778352

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 tpss -3356.167887296 Eh
D3 Dispersion correction -0.216685900

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License