GENERAL INFO

Title: /adducts frq_opt_bc6f5_re_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4670
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C50H44BClF15N2P4Re
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 0

Bond distances

Atom1 Atom2 Distance
Re1 Cl3 2.498092
Re1 P6 2.494263
Re1 P7 2.449755
Re1 P5 2.442432
Re1 P4 2.440755
Re1 N8 1.852102
H2 C15 1.098011
P4 C16 1.847349
P4 C15 1.842272
P4 C14 1.820806
P5 C22 1.837435
P5 C24 1.837185
P5 C23 1.829280
P6 C32 1.846550
P6 C30 1.842669
P6 C31 1.830707
P7 C39 1.846063
P7 C40 1.838163
P7 C38 1.833597
N8 N9 1.178503
N9 B85 1.556276
H10 C15 1.095326
H11 C15 1.096142
H12 C17 1.089319
H13 C18 1.091321
C14 H84 1.097309
C14 H82 1.094525
C14 H83 1.094132
C16 C21 1.405071
C16 C17 1.403845
C17 C18 1.397646
C18 C19 1.396778
C19 C20 1.397767
C19 H46 1.091155
C20 C21 1.396260
C20 H47 1.091414
C21 H48 1.089913
C22 H49 1.097432
C22 H50 1.094985
C22 H51 1.094072
C23 H53 1.098223
C23 H54 1.096339
C23 H52 1.095709
C24 C29 1.402500
C24 C25 1.401567
C25 C26 1.398448
C25 H55 1.090340
C26 C27 1.396878
C26 H56 1.091318
C27 C28 1.398401
C27 H57 1.091023
C28 C29 1.393693
C28 H58 1.090402
C29 H59 1.087558
C30 H60 1.097895
C30 H62 1.095333
C30 H61 1.095234
C31 H63 1.098151
C31 H65 1.094121
C31 H64 1.093310
C32 C33 1.403714
C32 C37 1.401628
C33 C34 1.395747
C33 H66 1.090614
C34 C35 1.397235
C34 H67 1.091716
C35 C36 1.396329
C35 H68 1.091286
C36 C37 1.396121
C36 H69 1.091144
C37 H70 1.087929
C38 H72 1.097850
C38 H73 1.095868
C38 H71 1.093211
C39 H76 1.097950
C39 H75 1.097165
C39 H74 1.095995
C40 C41 1.401259
C40 C45 1.398636
C41 C42 1.396853
C41 H77 1.089350
C42 C43 1.397340
C42 H78 1.091352
C43 C44 1.397124
C43 H79 1.091289
C44 C45 1.394057
C44 H80 1.091187
C45 H81 1.085942
B85 C98 1.656929
B85 C92 1.650818
B85 C86 1.645407
C86 C88 1.399715
C86 C87 1.397000
C87 C89 1.396281
C87 F113 1.356274
C88 C90 1.392728
C88 F109 1.356305
C89 C91 1.390612
C89 F112 1.348146
C90 C91 1.393278
C90 F110 1.348445
C91 F111 1.343854
C92 C94 1.399230
C92 C93 1.393403
C93 C95 1.396084
C93 F115 1.352821
C94 C96 1.392302
C94 F114 1.355947
C95 C97 1.390163
C95 F116 1.349293
C96 C97 1.394107
C96 F118 1.348891
C97 F117 1.344710
C98 C99 1.399675
C98 C100 1.397858
C99 C101 1.395941
C99 F105 1.356176
C100 C102 1.393897
C100 F104 1.355273
C101 C103 1.391871
C101 F106 1.349376
C102 C103 1.391580
C102 F108 1.349268
C103 F107 1.345046

Solvation input

CPCM Dielectric -0.02801679Eh

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 -5469.68173581 Eh
Nuclear Repulsion 16822.87104164 Eh
Electronic Energy -22292.55277745 Eh
One Electron Energy -41119.99874906 Eh
Two Electron Energy 18827.44597161 Eh
Potential Energy -10869.47708622 Eh
Kinetic Energy 5399.79535041 Eh
Virial Ratio 2.01294241

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.71312 -50.08181 -2.36869
y -169.66021 174.10129 4.44108
z 20.30279 -19.93386 0.36893
μ [Debye] 12.82789

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5469.68173581 Eh
CPCM Dielectric -0.02801679 Eh
Nuclear Repulsion 16822.87104164 Eh
Zero point vibrational energy 0.81856607 Eh

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