GENERAL INFO

Title: /electrochem frq_opt_bOTf3_re_1_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4618
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C35H44BClF9N2O9P4ReS3
Calculation type: Single point Minimum
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 1

Bond distances

Atom1 Atom2 Distance
Re1 P6 2.519803
Re1 P5 2.514272
Re1 Cl2 2.411140
Re1 N7 1.825043
P3 C10 1.837320
P3 C11 1.834190
P3 C9 1.820979
P4 C19 1.824390
P4 C17 1.820233
P4 C18 1.818529
P5 C25 1.829644
P5 C27 1.826656
P5 C26 1.816181
P6 C35 1.828251
P6 C34 1.828063
P6 C33 1.823205
N7 N8 1.185832
N8 B85 1.528586
C9 H43 1.097684
C9 H41 1.095982
C9 H42 1.094892
C10 H44 1.097885
C10 H46 1.096721
C10 H45 1.092509
C11 C16 1.404577
C11 C12 1.403058
C12 C13 1.396911
C12 H47 1.089483
C13 C14 1.396883
C13 H48 1.090869
C14 C15 1.397670
C14 H49 1.090879
C15 C16 1.395527
C15 H50 1.090920
C16 H51 1.089908
C17 H52 1.097167
C17 H53 1.093105
C17 H54 1.092944
C18 H56 1.098120
C18 H55 1.095785
C18 H57 1.095245
C19 C24 1.404549
C19 C20 1.403342
C20 C21 1.396385
C20 H58 1.089560
C21 C22 1.397340
C21 H59 1.090810
C22 C23 1.398358
C22 H60 1.090802
C23 C24 1.392992
C23 H61 1.090173
C24 H62 1.085478
C25 H63 1.098073
C25 H65 1.095524
C25 H64 1.093022
C26 H66 1.097252
C26 H68 1.096372
C26 H67 1.095858
C27 C28 1.403882
C27 C32 1.400320
C28 C29 1.394289
C28 H69 1.090435
C29 C30 1.397838
C29 H70 1.091019
C30 C31 1.395949
C30 H71 1.090926
C31 C32 1.396356
C31 H72 1.090736
C32 H73 1.088595
C33 H75 1.097686
C33 H76 1.095844
C33 H74 1.092730
C34 H79 1.098293
C34 H78 1.095482
C34 H77 1.093010
C35 C40 1.403350
C35 C36 1.401895
C36 C37 1.394919
C36 H80 1.088077
C37 C38 1.396696
C37 H81 1.090579
C38 C39 1.396838
C38 H82 1.090893
C39 C40 1.394061
C39 H83 1.090313
C40 H84 1.087441
B85 O87 1.489258
B85 O91 1.485785
B85 O96 1.468991
S86 C99 1.889985
S86 O87 1.574721
S86 O88 1.443991
S86 O89 1.442502
S90 C98 1.883750
S90 O91 1.566583
S90 O92 1.443502
S90 O93 1.442424
S94 C100 1.884384
S94 O96 1.564480
S94 O97 1.446916
S94 O95 1.446608
C98 F101 1.342950
C98 F102 1.342320
C98 F103 1.341481
C99 F106 1.342564
C99 F105 1.341666
C99 F104 1.339716
C100 F108 1.344071
C100 F107 1.339853
C100 F109 1.335242

Solvation input

CPCM Dielectric -0.08901489Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
Re 2.4000
Cl 2.1000
P 2.1600
N 1.8600
C 2.0400
H 1.3200
B 2.3040
S 2.1600
O 1.8240
F 1.7640

Total SCF energy

Value Units
Total Energy -6170.66677183 Eh
Nuclear Repulsion 16067.55258993 Eh
Electronic Energy -22238.21936176 Eh
One Electron Energy -40531.54297761 Eh
Two Electron Energy 18293.32361584 Eh
Potential Energy -12270.84263372 Eh
Kinetic Energy 6100.17586189 Eh
Virial Ratio 2.01155555

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 41.69723 -45.89379 -4.19655
y -181.12679 189.88111 8.75431
z 14.77404 -13.88800 0.88605
μ [Debye] 24.77883

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -6170.66677183 Eh
Final Single Point Energy -6171.02354703
CPCM Dielectric -0.08901489 Eh
Nuclear Repulsion 16067.55258993 Eh
Zero point vibrational energy 0.75825921 Eh
<S^2> 0.758 (expected value: 0.75)
Total enthalpy -6170.18968487 Eh
Final Gibbs free energy -6170.36300233 Eh

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