GENERAL INFO

Title: /adducts frq_opt_bch3_re_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4667
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 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Re1 Cl3 2.515033
Re1 P5 2.443046
Re1 P6 2.440404
Re1 P4 2.435757
Re1 P7 2.432448
Re1 N8 1.861215
H2 C15 1.098174
P4 C16 1.847734
P4 C15 1.847132
P4 C14 1.834060
P5 C24 1.843142
P5 C22 1.842431
P5 C23 1.831514
P6 C32 1.843694
P6 C30 1.842087
P6 C31 1.830579
P7 C39 1.848243
P7 C40 1.841687
P7 C38 1.833777
N8 N9 1.158413
N9 B85 1.586879
H10 C15 1.094598
H11 C15 1.097582
H12 C17 1.089812
H13 C18 1.091459
C14 H84 1.097718
C14 H82 1.097631
C14 H83 1.095525
C16 C21 1.404327
C16 C17 1.403116
C17 C18 1.397973
C18 C19 1.397098
C19 C20 1.398125
C19 H46 1.091208
C20 C21 1.396054
C20 H47 1.091531
C21 H48 1.091682
C22 H49 1.098118
C22 H50 1.097660
C22 H51 1.093924
C23 H53 1.098215
C23 H52 1.096528
C23 H54 1.096475
C24 C29 1.406227
C24 C25 1.401836
C25 C26 1.398376
C25 H55 1.090359
C26 C27 1.396520
C26 H56 1.091411
C27 C28 1.398715
C27 H57 1.091086
C28 C29 1.394919
C28 H58 1.091277
C29 H59 1.089481
C30 H60 1.098237
C30 H62 1.096893
C30 H61 1.094447
C31 H63 1.097862
C31 H64 1.096517
C31 H65 1.094601
C32 C33 1.404215
C32 C37 1.400579
C33 C34 1.395329
C33 H66 1.091952
C34 C35 1.398275
C34 H67 1.091734
C35 C36 1.396372
C35 H68 1.091345
C36 C37 1.396602
C36 H69 1.091314
C37 H70 1.088640
C38 H72 1.098071
C38 H73 1.096037
C38 H71 1.095290
C39 H76 1.098348
C39 H75 1.097827
C39 H74 1.095048
C40 C45 1.403377
C40 C41 1.400266
C41 C42 1.396765
C41 H77 1.089269
C42 C43 1.396567
C42 H78 1.091341
C43 C44 1.398043
C43 H79 1.091230
C44 C45 1.394645
C44 H80 1.091518
C45 H81 1.089360
B85 C94 1.634462
B85 C90 1.634445
B85 C86 1.634256
C86 H87 1.104050
C86 H89 1.103665
C86 H88 1.103584
C90 H91 1.103867
C90 H92 1.103848
C90 H93 1.103762
C94 H96 1.103892
C94 H95 1.103700
C94 H97 1.103411

Solvation input

CPCM Dielectric -0.02381761Eh

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 -3405.07860720 Eh
Nuclear Repulsion 7792.25961520 Eh
Electronic Energy -11197.33822240 Eh
One Electron Energy -20226.04226050 Eh
Two Electron Energy 9028.70403810 Eh
Potential Energy -6747.14499714 Eh
Kinetic Energy 3342.06638994 Eh
Virial Ratio 2.01885427

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.21172 14.64490 -0.56682
y -82.83406 84.66430 1.83023
z 39.61201 -39.72750 -0.11548
μ [Debye] 4.87891

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3405.0786072 Eh
CPCM Dielectric -0.02381761 Eh
Nuclear Repulsion 7792.2596152 Eh
Zero point vibrational energy 0.77892652 Eh

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