GENERAL INFO

Title: /electrochem frq_opt_bc2f53_re_2_3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4633
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 3
Charge 2

Bond distances

Atom1 Atom2 Distance
Re1 Cl3 2.322019
Re1 N8 1.917385
H2 C15 1.098249
P4 C15 1.827235
P4 C16 1.822475
P4 C14 1.814829
P5 C23 1.822111
P5 C22 1.821989
P5 C24 1.820053
P6 C30 1.833478
P6 C32 1.822212
P6 C31 1.815262
P7 C39 1.826800
P7 C38 1.825416
P7 C40 1.818496
N8 N9 1.155953
N9 B85 1.553259
H10 C15 1.095565
H11 C15 1.095359
H12 C17 1.087918
H13 C18 1.090490
C14 H84 1.098225
C14 H83 1.092211
C14 H82 1.091548
C16 C21 1.406564
C16 C17 1.406377
C17 C18 1.394309
C18 C19 1.398076
C19 C20 1.399079
C19 H46 1.090678
C20 C21 1.393373
C20 H47 1.090475
C21 H48 1.089235
C22 H49 1.097510
C22 H51 1.093475
C22 H50 1.091049
C23 H53 1.098627
C23 H54 1.095869
C23 H52 1.094174
C24 C25 1.403711
C24 C29 1.403504
C25 C26 1.395913
C25 H55 1.089481
C26 C27 1.396981
C26 H56 1.090537
C27 C28 1.397989
C27 H57 1.090610
C28 C29 1.393361
C28 H58 1.089947
C29 H59 1.085926
C30 H60 1.098321
C30 H62 1.094479
C30 H61 1.091864
C31 H63 1.097963
C31 H65 1.094905
C31 H64 1.093419
C32 C33 1.404251
C32 C37 1.401393
C33 C34 1.394364
C33 H66 1.090246
C34 C35 1.397775
C34 H67 1.090770
C35 C36 1.396648
C35 H68 1.090747
C36 C37 1.394638
C36 H69 1.090433
C37 H70 1.087910
C38 H72 1.097964
C38 H73 1.094335
C38 H71 1.092996
C39 H76 1.097791
C39 H74 1.094680
C39 H75 1.092996
C40 C41 1.403325
C40 C45 1.399752
C41 C42 1.394110
C41 H77 1.088555
C42 C43 1.397274
C42 H78 1.090553
C43 C44 1.396508
C43 H79 1.090679
C44 C45 1.394211
C44 H80 1.089878
C45 H81 1.086589
B85 C93 1.680730
B85 C86 1.677302
B85 C100 1.674493
C86 C89 1.559837
C86 F88 1.383833
C86 F87 1.378422
C89 F91 1.352472
C89 F90 1.350071
C89 F92 1.347445
C93 C96 1.569678
C93 F94 1.386201
C93 F95 1.381601
C96 F99 1.352251
C96 F98 1.347526
C96 F97 1.346555
C100 C103 1.563323
C100 F101 1.384590
C100 F102 1.375361
C103 F104 1.354167
C103 F106 1.350861
C103 F105 1.342689

Solvation input

CPCM Dielectric -0.20744624Eh

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 -5011.95541149 Eh
Nuclear Repulsion 13898.52559590 Eh
Electronic Energy -18910.48100739 Eh
One Electron Energy -34560.47762228 Eh
Two Electron Energy 15649.99661489 Eh
Potential Energy -9955.82852591 Eh
Kinetic Energy 4943.87311442 Eh
Virial Ratio 2.01377104

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 2.50257 -6.44170 -3.93913
y -128.79809 137.65978 8.86169
z 40.24830 -40.65479 -0.40649
μ [Debye] 24.67137

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5011.95541149 Eh
CPCM Dielectric -0.20744624 Eh
Nuclear Repulsion 13898.5255959 Eh
Zero point vibrational energy 0.75134088 Eh
<S^2> 2.015 (expected value: 2)

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