GENERAL INFO

Title: /electrochem frq_opt_bOTf3_re_2_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4617
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 1
Charge 2

Bond distances

Atom1 Atom2 Distance
Re1 Cl2 2.412141
Re1 P4 2.408990
Re1 N7 1.832629
P3 C10 1.837155
P3 C11 1.824800
P3 C9 1.820481
P4 C19 1.817354
P4 C18 1.812839
P4 C17 1.804175
P5 C25 1.831940
P5 C27 1.822623
P5 C26 1.814813
P6 C34 1.833166
P6 C35 1.826230
P6 C33 1.820211
N7 N8 1.176424
N8 B85 1.550199
C9 H43 1.097985
C9 H41 1.095896
C9 H42 1.093716
C10 H44 1.099394
C10 H46 1.095296
C10 H45 1.089377
C11 C16 1.406075
C11 C12 1.403694
C12 C13 1.396697
C12 H47 1.088758
C13 C14 1.396748
C13 H48 1.090466
C14 C15 1.398386
C14 H49 1.090642
C15 C16 1.393220
C15 H50 1.090463
C16 H51 1.088869
C17 H52 1.098780
C17 H54 1.096213
C17 H53 1.093206
C18 H56 1.099017
C18 H57 1.093970
C18 H55 1.093768
C19 C24 1.422230
C19 C20 1.420633
C20 C21 1.387014
C20 H58 1.088587
C21 C22 1.400780
C21 H59 1.089949
C22 C23 1.401604
C22 H60 1.090685
C23 C24 1.384444
C23 H61 1.089066
C24 H62 1.085767
C25 H63 1.097018
C25 H65 1.095092
C25 H64 1.091145
C26 H66 1.097846
C26 H68 1.094931
C26 H67 1.093590
C27 C28 1.403648
C27 C32 1.400917
C28 C29 1.394768
C28 H69 1.090712
C29 C30 1.397921
C29 H70 1.090790
C30 C31 1.396617
C30 H71 1.090755
C31 C32 1.394769
C31 H72 1.090436
C32 H73 1.088193
C33 H75 1.097387
C33 H76 1.095375
C33 H74 1.091667
C34 H79 1.099023
C34 H78 1.096800
C34 H77 1.089162
C35 C36 1.402820
C35 C40 1.401494
C36 C37 1.394102
C36 H80 1.087682
C37 C38 1.396236
C37 H81 1.090463
C38 C39 1.396550
C38 H82 1.090641
C39 C40 1.393616
C39 H83 1.088747
C40 H84 1.087220
B85 O87 1.478132
B85 O91 1.474407
B85 O96 1.467947
S86 C99 1.885925
S86 O87 1.576815
S86 O88 1.447763
S86 O89 1.442091
S90 C98 1.885416
S90 O91 1.582738
S90 O93 1.443388
S90 O92 1.443043
S94 C100 1.885161
S94 O96 1.573431
S94 O95 1.447425
S94 O97 1.446266
C98 F102 1.342494
C98 F101 1.339961
C98 F103 1.339927
C99 F105 1.342714
C99 F106 1.340608
C99 F104 1.337837
C100 F108 1.342105
C100 F107 1.338921
C100 F109 1.336243

Solvation input

CPCM Dielectric -0.22257191Eh

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 -6170.43746669 Eh
Nuclear Repulsion 16086.74651374 Eh
Electronic Energy -22257.18398043 Eh
One Electron Energy -40515.42836019 Eh
Two Electron Energy 18258.24437976 Eh
Potential Energy -12270.34310284 Eh
Kinetic Energy 6099.90563615 Eh
Virial Ratio 2.01156277

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 5.83085 -8.14920 -2.31835
y -173.16180 184.97882 11.81702
z -19.07728 21.00679 1.92951
μ [Debye] 30.99949

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -6170.43746669 Eh
CPCM Dielectric -0.22257191 Eh
Nuclear Repulsion 16086.74651374 Eh
Zero point vibrational energy 0.76219391 Eh
<S^2> 0 (expected value: 0)

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