GENERAL INFO

Title: /adducts frq_opt_bc6f5_w_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4669
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C50H44BClF15N2P4W
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 -1

Bond distances

Atom1 Atom2 Distance
W1 Cl3 2.591896
W1 P6 2.527935
W1 P7 2.486822
W1 P5 2.475404
W1 P4 2.470687
W1 N8 1.862929
H2 C15 1.098708
P4 C16 1.855465
P4 C15 1.852662
P4 C14 1.829102
P5 C24 1.845913
P5 C22 1.843722
P5 C23 1.839629
P6 C32 1.853758
P6 C30 1.851843
P6 C31 1.838973
P7 C39 1.850512
P7 C40 1.846860
P7 C38 1.841595
N8 N9 1.221882
N9 B85 1.530982
H10 C15 1.096616
H11 C15 1.096648
H12 C17 1.089914
H13 C18 1.091749
C14 H84 1.098119
C14 H83 1.094227
C14 H82 1.094147
C16 C21 1.405713
C16 C17 1.404273
C17 C18 1.398355
C18 C19 1.397066
C19 C20 1.398665
C19 H46 1.091364
C20 C21 1.396353
C20 H47 1.091854
C21 H48 1.091090
C22 H49 1.098777
C22 H51 1.095039
C22 H50 1.094211
C23 H53 1.098877
C23 H54 1.096895
C23 H52 1.096196
C24 C29 1.403449
C24 C25 1.402266
C25 C26 1.399230
C25 H55 1.090639
C26 C27 1.396951
C26 H56 1.091764
C27 C28 1.399348
C27 H57 1.091272
C28 C29 1.393936
C28 H58 1.090771
C29 H59 1.088654
C30 H60 1.098612
C30 H61 1.096291
C30 H62 1.095910
C31 H63 1.098921
C31 H65 1.094980
C31 H64 1.093835
C32 C33 1.404328
C32 C37 1.401491
C33 C34 1.395667
C33 H66 1.091989
C34 C35 1.398097
C34 H67 1.092134
C35 C36 1.396267
C35 H68 1.091535
C36 C37 1.397030
C36 H69 1.091532
C37 H70 1.088473
C38 H72 1.098541
C38 H73 1.096411
C38 H71 1.094459
C39 H75 1.099407
C39 H76 1.098549
C39 H74 1.097079
C40 C41 1.400929
C40 C45 1.400287
C41 C42 1.397756
C41 H77 1.089851
C42 C43 1.397276
C42 H78 1.091801
C43 C44 1.397932
C43 H79 1.091636
C44 C45 1.394553
C44 H80 1.091508
C45 H81 1.087413
B85 C98 1.673572
B85 C92 1.666422
B85 C86 1.653858
C86 C88 1.399638
C86 C87 1.395947
C87 C89 1.396767
C87 F113 1.360953
C88 C90 1.391973
C88 F109 1.358523
C89 C91 1.389521
C89 F112 1.352094
C90 C91 1.393421
C90 F110 1.352146
C91 F111 1.347851
C92 C94 1.398471
C92 C93 1.392014
C93 C95 1.396673
C93 F115 1.351400
C94 C96 1.391815
C94 F114 1.359737
C95 C97 1.389644
C95 F116 1.352515
C96 C97 1.393952
C96 F118 1.352944
C97 F117 1.348025
C98 C100 1.399718
C98 C99 1.398800
C99 C101 1.396630
C99 F105 1.359348
C100 C102 1.394668
C100 F104 1.355104
C101 C103 1.390774
C101 F106 1.352519
C102 C103 1.391375
C102 F108 1.352264
C103 F107 1.347998

Solvation input

CPCM Dielectric -0.06059472Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
W 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 -5458.55614047 Eh
Nuclear Repulsion 16686.93963773 Eh
Electronic Energy -22145.49577819 Eh
One Electron Energy -40885.77358179 Eh
Two Electron Energy 18740.27780360 Eh
Potential Energy -10854.69973160 Eh
Kinetic Energy 5396.14359113 Eh
Virial Ratio 2.01156614

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 44.56303 -46.44548 -1.88246
y -169.00557 171.86220 2.85663
z 19.12872 -18.49767 0.63105
μ [Debye] 8.84246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5458.55614047 Eh
CPCM Dielectric -0.06059472 Eh
Nuclear Repulsion 16686.93963773 Eh
Zero point vibrational energy 0.81405921 Eh

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