GENERAL INFO

Title: /electrochem frq_opt_bc2f53_re_2_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4634
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 2

Bond distances

Atom1 Atom2 Distance
Re1 Cl3 2.428736
Re1 P4 2.387056
Re1 N8 1.873970
H2 C15 1.098993
P4 C16 1.826643
P4 C14 1.816070
P4 C15 1.811153
P5 C24 1.826395
P5 C22 1.825551
P5 C23 1.823035
P6 C32 1.831970
P6 C30 1.830240
P6 C31 1.816204
P7 C39 1.830844
P7 C40 1.821590
P7 C38 1.819716
N8 N9 1.160797
N9 B85 1.540817
H10 C15 1.098768
H11 C15 1.093515
H12 C17 1.086021
H13 C18 1.089604
C14 H84 1.098171
C14 H83 1.094627
C14 H82 1.092877
C16 C17 1.422194
C16 C21 1.421212
C17 C18 1.385582
C18 C19 1.401037
C19 C20 1.401703
C19 H46 1.090742
C20 C21 1.387189
C20 H47 1.089866
C21 H48 1.088726
C22 H49 1.097774
C22 H51 1.091594
C22 H50 1.091311
C23 H53 1.098450
C23 H54 1.096125
C23 H52 1.092059
C24 C29 1.403451
C24 C25 1.401575
C25 C26 1.396820
C25 H55 1.090154
C26 C27 1.396703
C26 H56 1.090665
C27 C28 1.397951
C27 H57 1.090726
C28 C29 1.393942
C28 H58 1.089936
C29 H59 1.087681
C30 H60 1.098008
C30 H62 1.093850
C30 H61 1.089258
C31 H63 1.097946
C31 H65 1.092872
C31 H64 1.092791
C32 C33 1.404467
C32 C37 1.401862
C33 C34 1.394807
C33 H66 1.089525
C34 C35 1.397571
C34 H67 1.090742
C35 C36 1.396152
C35 H68 1.090810
C36 C37 1.394542
C36 H69 1.090549
C37 H70 1.087704
C38 H72 1.097710
C38 H71 1.093854
C38 H73 1.093332
C39 H76 1.097328
C39 H74 1.094450
C39 H75 1.093823
C40 C41 1.403019
C40 C45 1.398527
C41 C42 1.393513
C41 H77 1.088679
C42 C43 1.397799
C42 H78 1.090596
C43 C44 1.396317
C43 H79 1.090710
C44 C45 1.395704
C44 H80 1.089898
C45 H81 1.086902
B85 C93 1.691021
B85 C100 1.679205
B85 C86 1.661109
C86 C89 1.561111
C86 F88 1.392287
C86 F87 1.380822
C89 F91 1.355823
C89 F92 1.350924
C89 F90 1.343781
C93 C96 1.574313
C93 F95 1.388966
C93 F94 1.388554
C96 F99 1.357420
C96 F98 1.346610
C96 F97 1.343774
C100 C103 1.557098
C100 F101 1.394689
C100 F102 1.377551
C103 F106 1.353528
C103 F104 1.351436
C103 F105 1.346458

Solvation input

CPCM Dielectric -0.21317597Eh

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 -5011.95686062 Eh
Nuclear Repulsion 14012.12815306 Eh
Electronic Energy -19024.08501368 Eh
One Electron Energy -34789.38136504 Eh
Two Electron Energy 15765.29635136 Eh
Potential Energy -9955.87061174 Eh
Kinetic Energy 4943.91375112 Eh
Virial Ratio 2.01376300

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -20.01236 17.03996 -2.97239
y -143.37904 153.38212 10.00308
z 53.06599 -54.41701 -1.35101
μ [Debye] 26.74595

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5011.95686062 Eh
CPCM Dielectric -0.21317597 Eh
Nuclear Repulsion 14012.12815306 Eh
Zero point vibrational energy 0.75377106 Eh
<S^2> -0 (expected value: 0)

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