GENERAL INFO

Title: /functional-test/CeBn TPSSh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495354
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C43H88CeN3P3
Calculation type: Geometry optimization TS
Method(s): DFT (tpssh, 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 C4 2.556787
Ce1 N3 2.173580
Ce1 N8 2.171591
Ce1 N10 2.166075
P2 C45 1.917640
P2 C19 1.917198
P2 N3 1.570586
P2 C32 1.918691
C4 H5 1.095142
C4 C9 1.456652
C4 H6 1.094947
P7 C71 1.917631
P7 C58 1.917452
P7 C84 1.916729
P7 N8 1.570699
C9 C11 1.413909
C9 C97 1.413780
N10 P99 1.573217
C11 C13 1.388135
C11 H12 1.086371
C13 H14 1.085735
C13 C15 1.394550
C15 H16 1.083884
C15 C17 1.394363
C17 H18 1.085708
C17 C97 1.387948
C19 C24 1.541396
C19 C28 1.536959
C19 C20 1.539831
C20 H21 1.090285
C20 H23 1.090121
C20 H22 1.095356
C24 H27 1.090100
C24 H26 1.095455
C24 H25 1.087681
C28 H29 1.090699
C28 H31 1.090322
C28 H30 1.096000
C32 C33 1.540608
C32 C41 1.540397
C32 C37 1.536926
C33 H36 1.089744
C33 H34 1.091258
C33 H35 1.095184
C37 H39 1.096000
C37 H40 1.090732
C37 H38 1.090301
C41 H43 1.095399
C41 H44 1.090444
C41 H42 1.088012
C45 C54 1.536757
C45 C46 1.540191
C45 C50 1.541579
C46 H48 1.095389
C46 H47 1.091202
C46 H49 1.090145
C50 H53 1.090635
C50 H52 1.095599
C50 H51 1.088045
C54 H57 1.090524
C54 H55 1.090482
C54 H56 1.096093
C58 C67 1.537027
C58 C59 1.540787
C58 C63 1.541005
C59 H60 1.089870
C59 H61 1.095150
C59 H62 1.091165
C63 H64 1.089981
C63 H65 1.095444
C63 H66 1.087757
C67 H70 1.090377
C67 H69 1.095958
C67 H68 1.090616
C71 C76 1.536755
C71 C80 1.541916
C71 C72 1.539888
C72 H75 1.090594
C72 H74 1.095485
C72 H73 1.090107
C76 H77 1.090343
C76 H79 1.090596
C76 H78 1.096063
C80 H83 1.087909
C80 H81 1.090668
C80 H82 1.095534
C84 C89 1.540072
C84 C85 1.536802
C84 C93 1.541126
C85 H87 1.096067
C85 H86 1.090383
C85 H88 1.090689
C89 H91 1.095403
C89 H90 1.090014
C89 H92 1.090566
C93 H96 1.087875
C93 H94 1.090312
C93 H95 1.095675
C97 H98 1.086595
P99 C100 1.915771
P99 C126 1.912646
P99 C113 1.918119
C100 C101 1.536963
C100 C109 1.539990
C100 C105 1.541154
C101 H103 1.096147
C101 H102 1.090263
C101 H104 1.090543
C105 H106 1.087167
C105 H107 1.090173
C105 H108 1.095670
C109 H111 1.095408
C109 H112 1.091255
C109 H110 1.090088
C113 C118 1.539823
C113 C122 1.536876
C113 C114 1.541542
C114 H115 1.087851
C114 H116 1.090701
C114 H117 1.095754
C118 H121 1.089820
C118 H120 1.090473
C118 H119 1.095500
C122 H123 1.090291
C122 H124 1.096148
C122 H125 1.090556
C126 C127 1.541289
C126 C135 1.540468
C126 C131 1.537390
C127 H128 1.089830
C127 H129 1.095144
C127 H130 1.087841
C131 H132 1.095794
C131 H133 1.090590
C131 H134 1.090587
C135 H138 1.090421
C135 H136 1.090256
C135 H137 1.094583

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 6029.429364 -6029.423765 0.005599
y 9996.026016 -9997.378976 -1.352960
z 11098.952271 -11100.602477 -1.650206
μ [Debye] 5.4239

Quadrupole moment

NUC ELEC TOTAL
xx 95891.927904 -96151.911708 -259.983804
yy 235811.482863 -236147.778857 -336.295994
zz 290924.511501 -291283.306644 -358.795142
xy 135209.362298 -135230.859937 -21.497639
xz 150220.273770 -150243.313795 -23.040025
yz 247961.489243 -248048.325603 -86.836359
1/3 trace -318.358313
Anisotropy 183.432154

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 -3355.777237524 Eh

IR spectrum

Selected frequency :


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