GENERAL INFO

Title: /electrochem frq_opt_bc2f53_re_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4637
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 2.491462
Re1 P6 2.488589
Re1 P5 2.470679
Re1 P4 2.464426
Re1 P7 2.454800
Re1 N8 1.833728
H2 C15 1.097873
P4 C15 1.843200
P4 C16 1.841680
P4 C14 1.823484
P5 C24 1.841331
P5 C22 1.840740
P5 C23 1.830968
P6 C32 1.844318
P6 C30 1.840261
P6 C31 1.826000
P7 C39 1.841524
P7 C40 1.837846
P7 C38 1.832636
N8 N9 1.190559
N9 B85 1.521466
H10 C15 1.095080
H11 C15 1.095903
H12 C17 1.089241
H13 C18 1.091323
C14 H84 1.098026
C14 H82 1.093322
C14 H83 1.093078
C16 C21 1.404463
C16 C17 1.403038
C17 C18 1.397298
C18 C19 1.397151
C19 C20 1.397973
C19 H46 1.091128
C20 C21 1.395847
C20 H47 1.091362
C21 H48 1.090576
C22 H49 1.097872
C22 H51 1.093761
C22 H50 1.093588
C23 H53 1.098181
C23 H54 1.095169
C23 H52 1.094460
C24 C29 1.403434
C24 C25 1.402865
C25 C26 1.397990
C25 H55 1.089882
C26 C27 1.396802
C26 H56 1.091357
C27 C28 1.397887
C27 H57 1.091112
C28 C29 1.395462
C28 H58 1.090336
C29 H59 1.086885
C30 H60 1.097890
C30 H62 1.095933
C30 H61 1.094796
C31 H63 1.097902
C31 H65 1.094422
C31 H64 1.093980
C32 C33 1.403905
C32 C37 1.401162
C33 C34 1.395539
C33 H66 1.090428
C34 C35 1.397547
C34 H67 1.091603
C35 C36 1.396368
C35 H68 1.091247
C36 C37 1.396030
C36 H69 1.091117
C37 H70 1.087941
C38 H72 1.097708
C38 H73 1.095389
C38 H71 1.093605
C39 H76 1.098139
C39 H74 1.095641
C39 H75 1.094454
C40 C41 1.401617
C40 C45 1.401185
C41 C42 1.395841
C41 H77 1.089219
C42 C43 1.396942
C42 H78 1.091271
C43 C44 1.396951
C43 H79 1.091193
C44 C45 1.395073
C44 H80 1.090296
C45 H81 1.088856
B85 C93 1.698373
B85 C100 1.681656
B85 C86 1.664833
C86 C89 1.559915
C86 F88 1.395841
C86 F87 1.387637
C89 F92 1.358087
C89 F91 1.351392
C89 F90 1.346938
C93 C96 1.573995
C93 F95 1.390532
C93 F94 1.390142
C96 F99 1.362223
C96 F98 1.347936
C96 F97 1.346740
C100 C103 1.556371
C100 F101 1.392307
C100 F102 1.386313
C103 F106 1.358931
C103 F104 1.350663
C103 F105 1.349615

Solvation input

CPCM Dielectric -0.02824884Eh

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 -5012.37911308 Eh
Nuclear Repulsion 13876.60252475 Eh
Electronic Energy -18888.98163784 Eh
One Electron Energy -34623.52825694 Eh
Two Electron Energy 15734.54661911 Eh
Potential Energy -9956.81075939 Eh
Kinetic Energy 4944.43164631 Eh
Virial Ratio 2.01374222

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.55201 -6.35828 -2.80627
y -114.84794 119.86158 5.01364
z 38.02321 -37.92625 0.09696
μ [Debye] 14.60619

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5012.37911308 Eh
CPCM Dielectric -0.02824884 Eh
Nuclear Repulsion 13876.60252475 Eh
Zero point vibrational energy 0.74968573 Eh
<S^2> 0 (expected value: 0)

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