GENERAL INFO

Title: /electrochem frq_opt_uks_bch3_re_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4605
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 2.515007
Re1 P5 2.443147
Re1 P6 2.440504
Re1 P4 2.435785
Re1 P7 2.432373
Re1 N8 1.861193
H2 C15 1.098169
P4 C16 1.847729
P4 C15 1.847129
P4 C14 1.834054
P5 C24 1.843148
P5 C22 1.842425
P5 C23 1.831510
P6 C32 1.843703
P6 C30 1.842083
P6 C31 1.830571
P7 C39 1.848241
P7 C40 1.841678
P7 C38 1.833774
N8 N9 1.158413
N9 B85 1.586868
H10 C15 1.094597
H11 C15 1.097575
H12 C17 1.089819
H13 C18 1.091459
C14 H84 1.097721
C14 H82 1.097632
C14 H83 1.095528
C16 C21 1.404331
C16 C17 1.403113
C17 C18 1.397974
C18 C19 1.397099
C19 C20 1.398123
C19 H46 1.091208
C20 C21 1.396054
C20 H47 1.091534
C21 H48 1.091676
C22 H49 1.098119
C22 H50 1.097663
C22 H51 1.093921
C23 H53 1.098216
C23 H52 1.096531
C23 H54 1.096479
C24 C29 1.406226
C24 C25 1.401837
C25 C26 1.398378
C25 H55 1.090361
C26 C27 1.396522
C26 H56 1.091410
C27 C28 1.398708
C27 H57 1.091088
C28 C29 1.394922
C28 H58 1.091277
C29 H59 1.089476
C30 H60 1.098237
C30 H62 1.096894
C30 H61 1.094445
C31 H63 1.097862
C31 H64 1.096521
C31 H65 1.094599
C32 C33 1.404213
C32 C37 1.400582
C33 C34 1.395331
C33 H66 1.091948
C34 C35 1.398271
C34 H67 1.091735
C35 C36 1.396370
C35 H68 1.091346
C36 C37 1.396603
C36 H69 1.091314
C37 H70 1.088642
C38 H72 1.098072
C38 H73 1.096028
C38 H71 1.095290
C39 H76 1.098347
C39 H75 1.097829
C39 H74 1.095055
C40 C45 1.403380
C40 C41 1.400264
C41 C42 1.396768
C41 H77 1.089267
C42 C43 1.396570
C42 H78 1.091341
C43 C44 1.398047
C43 H79 1.091232
C44 C45 1.394648
C44 H80 1.091519
C45 H81 1.089374
B85 C94 1.634462
B85 C90 1.634439
B85 C86 1.634259
C86 H87 1.104046
C86 H89 1.103666
C86 H88 1.103581
C90 H91 1.103861
C90 H92 1.103858
C90 H93 1.103770
C94 H96 1.103890
C94 H95 1.103694
C94 H97 1.103420

Solvation input

CPCM Dielectric -0.02381975Eh

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 -3405.07865248 Eh
Nuclear Repulsion 7791.99078827 Eh
Electronic Energy -11197.06944075 Eh
One Electron Energy -20225.50610270 Eh
Two Electron Energy 9028.43666195 Eh
Potential Energy -6747.14471154 Eh
Kinetic Energy 3342.06605906 Eh
Virial Ratio 2.01885438

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.17174 14.60580 -0.56594
y -82.87372 84.70428 1.83056
z 39.58994 -39.70513 -0.11519
μ [Debye] 4.87899

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3405.07865248 Eh
CPCM Dielectric -0.02381975 Eh
Nuclear Repulsion 7791.99078827 Eh
Zero point vibrational energy 0.77891384 Eh
<S^2> 0 (expected value: 0)

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