GENERAL INFO

Title: /electrochem frq_opt_bch3_re_1_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4631
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C35H53BClN2P4Re
Calculation type: Single point
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 P5 2.492470
Re1 P7 2.480494
Re1 P4 2.461180
Re1 P6 2.460483
Re1 Cl3 2.383975
Re1 N8 1.906568
H2 C15 1.097883
P4 C16 1.841608
P4 C15 1.841041
P4 C14 1.829369
P5 C24 1.830801
P5 C22 1.830075
P5 C23 1.825230
P6 C32 1.837904
P6 C30 1.836828
P6 C31 1.825158
P7 C39 1.836468
P7 C40 1.830907
P7 C38 1.827793
N8 N9 1.146557
N9 B85 1.568536
H10 C15 1.094904
H11 C15 1.097365
H12 C17 1.089781
H13 C18 1.091145
C14 H84 1.097438
C14 H82 1.097123
C14 H83 1.095730
C16 C21 1.404982
C16 C17 1.403170
C17 C18 1.397653
C18 C19 1.396604
C19 C20 1.397879
C19 H46 1.090989
C20 C21 1.395717
C20 H47 1.091169
C21 H48 1.090028
C22 H49 1.097854
C22 H50 1.096714
C22 H51 1.094041
C23 H53 1.098073
C23 H54 1.096411
C23 H52 1.095867
C24 C29 1.405435
C24 C25 1.402084
C25 C26 1.397231
C25 H55 1.089774
C26 C27 1.396602
C26 H56 1.090963
C27 C28 1.398166
C27 H57 1.090838
C28 C29 1.394480
C28 H58 1.090864
C29 H59 1.088970
C30 H60 1.097993
C30 H62 1.096540
C30 H61 1.093928
C31 H63 1.097460
C31 H64 1.096370
C31 H65 1.094325
C32 C33 1.404291
C32 C37 1.400976
C33 C34 1.395297
C33 H66 1.090712
C34 C35 1.397851
C34 H67 1.091345
C35 C36 1.396247
C35 H68 1.091102
C36 C37 1.396061
C36 H69 1.090961
C37 H70 1.088376
C38 H72 1.097956
C38 H73 1.095653
C38 H71 1.094321
C39 H76 1.098128
C39 H75 1.097229
C39 H74 1.094781
C40 C45 1.403033
C40 C41 1.400849
C41 C42 1.395978
C41 H77 1.088838
C42 C43 1.396387
C42 H78 1.090892
C43 C44 1.397611
C43 H79 1.090956
C44 C45 1.394271
C44 H80 1.091019
C45 H81 1.088493
B85 C86 1.642044
B85 C90 1.634978
B85 C94 1.627193
C86 H87 1.102162
C86 H88 1.101288
C86 H89 1.101167
C90 H92 1.102301
C90 H91 1.102155
C90 H93 1.101603
C94 H96 1.102641
C94 H95 1.102311
C94 H97 1.101778

Solvation input

CPCM Dielectric -0.06523753Eh

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

Total SCF energy

Value Units
Total Energy -3404.90508274 Eh
Nuclear Repulsion 7784.81968795 Eh
Electronic Energy -11189.72477068 Eh
One Electron Energy -20170.18459072 Eh
Two Electron Energy 8980.45982003 Eh
Potential Energy -6746.75413093 Eh
Kinetic Energy 3341.84904819 Eh
Virial Ratio 2.01886861

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.20936 13.24444 0.03508
y -90.86891 92.01525 1.14634
z 41.84055 -42.22303 -0.38247
μ [Debye] 3.07295

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3404.90508274 Eh
Final Single Point Energy -3405.19424658
CPCM Dielectric -0.06523753 Eh
Nuclear Repulsion 7784.81968795 Eh
Zero point vibrational energy 0.78059574 Eh
<S^2> 0.754 (expected value: 0.75)
Total enthalpy -3404.35837944 Eh
Final Gibbs free energy -3404.49059776 Eh

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