GENERAL INFO

Title: /adducts frq_optTS_bc2f53_re_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4649
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C38H44BClF15N2P4Re
Calculation type: Single point Minimum
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Re1 Cl3 2.491442
Re1 P6 2.488670
Re1 P5 2.470625
Re1 P4 2.464465
Re1 P7 2.454826
Re1 N8 1.833564
H2 C15 1.097873
P4 C15 1.843208
P4 C16 1.841675
P4 C14 1.823532
P5 C24 1.841354
P5 C22 1.840738
P5 C23 1.830964
P6 C32 1.844320
P6 C30 1.840256
P6 C31 1.826002
P7 C39 1.841533
P7 C40 1.837840
P7 C38 1.832643
N8 N9 1.190571
N9 B85 1.521489
H10 C15 1.095076
H11 C15 1.095897
H12 C17 1.089241
H13 C18 1.091323
C14 H84 1.098027
C14 H82 1.093318
C14 H83 1.093083
C16 C21 1.404460
C16 C17 1.403037
C17 C18 1.397299
C18 C19 1.397152
C19 C20 1.397974
C19 H46 1.091127
C20 C21 1.395846
C20 H47 1.091362
C21 H48 1.090583
C22 H49 1.097872
C22 H51 1.093766
C22 H50 1.093593
C23 H53 1.098178
C23 H54 1.095161
C23 H52 1.094458
C24 C29 1.403431
C24 C25 1.402870
C25 C26 1.397989
C25 H55 1.089880
C26 C27 1.396805
C26 H56 1.091357
C27 C28 1.397885
C27 H57 1.091112
C28 C29 1.395462
C28 H58 1.090341
C29 H59 1.086885
C30 H60 1.097892
C30 H62 1.095924
C30 H61 1.094806
C31 H63 1.097903
C31 H65 1.094426
C31 H64 1.093994
C32 C33 1.403908
C32 C37 1.401165
C33 C34 1.395542
C33 H66 1.090416
C34 C35 1.397544
C34 H67 1.091603
C35 C36 1.396366
C35 H68 1.091248
C36 C37 1.396030
C36 H69 1.091115
C37 H70 1.087945
C38 H72 1.097706
C38 H73 1.095390
C38 H71 1.093603
C39 H76 1.098141
C39 H74 1.095634
C39 H75 1.094467
C40 C41 1.401622
C40 C45 1.401183
C41 C42 1.395840
C41 H77 1.089221
C42 C43 1.396944
C42 H78 1.091272
C43 C44 1.396948
C43 H79 1.091195
C44 C45 1.395079
C44 H80 1.090293
C45 H81 1.088860
B85 C93 1.698357
B85 C100 1.681616
B85 C86 1.664865
C86 C89 1.559938
C86 F88 1.395825
C86 F87 1.387638
C89 F92 1.358085
C89 F91 1.351399
C89 F90 1.346947
C93 C96 1.574012
C93 F95 1.390529
C93 F94 1.390173
C96 F99 1.362214
C96 F98 1.347933
C96 F97 1.346740
C100 C103 1.556385
C100 F101 1.392313
C100 F102 1.386313
C103 F106 1.358942
C103 F104 1.350658
C103 F105 1.349613

Solvation input

CPCM Dielectric -0.02824397Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
Re 2.4000
H 1.3200
Cl 2.1000
P 2.1600
N 1.8600
C 2.0400
B 2.3040
F 1.7640

Total SCF energy

Value Units
Total Energy -5012.37909132 Eh
Nuclear Repulsion 13877.10715235 Eh
Electronic Energy -18889.48624367 Eh
One Electron Energy -34624.53675730 Eh
Two Electron Energy 15735.05051362 Eh
Potential Energy -9956.81107726 Eh
Kinetic Energy 4944.43198594 Eh
Virial Ratio 2.01374215

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.52633 -6.33258 -2.80625
y -114.81636 119.82828 5.01192
z 38.05201 -37.95562 0.09638
μ [Debye] 14.60232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5012.37909132 Eh
CPCM Dielectric -0.02824397 Eh
Nuclear Repulsion 13877.10715235 Eh
Zero point vibrational energy 0.74966076 Eh

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