GENERAL INFO

Title: /electrochem frq_opt_bc2f53_re_1_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4635
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 2
Charge 1

Bond distances

Atom1 Atom2 Distance
Re1 P7 2.515562
Re1 Cl3 2.436779
Re1 N8 1.853370
H2 C15 1.097885
P4 C15 1.830890
P4 C16 1.827758
P4 C14 1.819937
P5 C22 1.831497
P5 C24 1.827753
P5 C23 1.824021
P6 C30 1.834338
P6 C32 1.830964
P6 C31 1.820309
P7 C39 1.834700
P7 C38 1.825972
P7 C40 1.823435
N8 N9 1.174467
N9 B85 1.535916
H10 C15 1.096039
H11 C15 1.095097
H12 C17 1.088184
H13 C18 1.090774
C14 H84 1.098193
C14 H83 1.092532
C14 H82 1.091327
C16 C21 1.404721
C16 C17 1.404225
C17 C18 1.395729
C18 C19 1.397526
C19 C20 1.398454
C19 H46 1.090839
C20 C21 1.394655
C20 H47 1.090790
C21 H48 1.090016
C22 H49 1.097855
C22 H51 1.093096
C22 H50 1.092333
C23 H53 1.098351
C23 H54 1.095539
C23 H52 1.093641
C24 C29 1.402302
C24 C25 1.402293
C25 C26 1.397015
C25 H55 1.089856
C26 C27 1.396833
C26 H56 1.090881
C27 C28 1.397768
C27 H57 1.090856
C28 C29 1.394508
C28 H58 1.090043
C29 H59 1.086365
C30 H60 1.097715
C30 H62 1.095311
C30 H61 1.092912
C31 H63 1.097790
C31 H65 1.094379
C31 H64 1.094086
C32 C33 1.403869
C32 C37 1.400845
C33 C34 1.395241
C33 H66 1.090466
C34 C35 1.397552
C34 H67 1.091095
C35 C36 1.396540
C35 H68 1.090951
C36 C37 1.395145
C36 H69 1.090692
C37 H70 1.088013
C38 H72 1.097618
C38 H71 1.094174
C38 H73 1.094156
C39 H76 1.097784
C39 H74 1.095025
C39 H75 1.093616
C40 C41 1.401941
C40 C45 1.399971
C41 C42 1.394652
C41 H77 1.089024
C42 C43 1.397265
C42 H78 1.090820
C43 C44 1.396759
C43 H79 1.090890
C44 C45 1.395138
C44 H80 1.089956
C45 H81 1.087904
B85 C93 1.680352
B85 C86 1.678385
B85 C100 1.671343
C86 C89 1.559544
C86 F88 1.388120
C86 F87 1.382988
C89 F92 1.352605
C89 F91 1.351615
C89 F90 1.350740
C93 C96 1.565123
C93 F94 1.390589
C93 F95 1.384818
C96 F99 1.355560
C96 F98 1.349477
C96 F97 1.348689
C100 C103 1.561468
C100 F101 1.390392
C100 F102 1.383057
C103 F106 1.355565
C103 F104 1.353250
C103 F105 1.346132

Solvation input

CPCM Dielectric -0.07727310Eh

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 -5012.18590689 Eh
Nuclear Repulsion 13923.36371864 Eh
Electronic Energy -18935.54962553 Eh
One Electron Energy -34664.23315158 Eh
Two Electron Energy 15728.68352605 Eh
Potential Energy -9956.38110875 Eh
Kinetic Energy 4944.19520186 Eh
Virial Ratio 2.01375162

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.76443 -5.49267 -3.72823
y -119.83883 126.85867 7.01984
z 42.53815 -42.66747 -0.12931
μ [Debye] 20.20603

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5012.18590689 Eh
CPCM Dielectric -0.0772731 Eh
Nuclear Repulsion 13923.36371864 Eh
Zero point vibrational energy 0.75117139 Eh
<S^2> 0.759 (expected value: 0.75)

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