GENERAL INFO

Title: /adducts frq_optTS_bc2f53_mo_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4650
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C38H44BClF15MoN2P4
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
Mo1 Cl3 2.597390
Mo1 P4 2.513020
Mo1 P6 2.512472
Mo1 P5 2.507290
Mo1 P7 2.477946
Mo1 N8 1.828848
H2 C15 1.098474
P4 C15 1.851728
P4 C16 1.845814
P4 C14 1.839185
P5 C22 1.851308
P5 C24 1.850244
P5 C23 1.840797
P6 C32 1.851187
P6 C30 1.849158
P6 C31 1.833803
P7 C39 1.855762
P7 C40 1.847512
P7 C38 1.843295
N8 N9 1.228161
N9 B85 1.514802
H10 C15 1.096712
H11 C15 1.096049
H12 C17 1.089869
H13 C18 1.091741
C14 H84 1.099102
C14 H83 1.094042
C14 H82 1.092420
C16 C21 1.405192
C16 C17 1.403288
C17 C18 1.398237
C18 C19 1.397317
C19 C20 1.399314
C19 H46 1.091283
C20 C21 1.395386
C20 H47 1.091749
C21 H48 1.092181
C22 H49 1.099148
C22 H51 1.094716
C22 H50 1.094175
C23 H53 1.098655
C23 H52 1.095491
C23 H54 1.094717
C24 C25 1.403608
C24 C29 1.403516
C25 C26 1.398637
C25 H55 1.090250
C26 C27 1.397298
C26 H56 1.091832
C27 C28 1.398352
C27 H57 1.091418
C28 C29 1.396031
C28 H58 1.090896
C29 H59 1.088440
C30 H60 1.098730
C30 H62 1.096713
C30 H61 1.095940
C31 H63 1.098431
C31 H64 1.095111
C31 H65 1.094889
C32 C33 1.404358
C32 C37 1.401246
C33 C34 1.395800
C33 H66 1.091964
C34 C35 1.398293
C34 H67 1.092039
C35 C36 1.396602
C35 H68 1.091519
C36 C37 1.396800
C36 H69 1.091496
C37 H70 1.088520
C38 H72 1.098400
C38 H73 1.095365
C38 H71 1.094858
C39 H76 1.098945
C39 H74 1.097329
C39 H75 1.094770
C40 C41 1.402231
C40 C45 1.401529
C41 C42 1.396495
C41 H77 1.089966
C42 C43 1.397254
C42 H78 1.091779
C43 C44 1.397391
C43 H79 1.091550
C44 C45 1.395958
C44 H80 1.090970
C45 H81 1.090249
B85 C93 1.688716
B85 C86 1.683251
B85 C100 1.678547
C86 C89 1.561824
C86 F88 1.395888
C86 F87 1.391805
C89 F92 1.364697
C89 F90 1.351055
C89 F91 1.349675
C93 C96 1.563776
C93 F94 1.392859
C93 F95 1.391145
C96 F99 1.362843
C96 F97 1.352243
C96 F98 1.351989
C100 C103 1.557974
C100 F102 1.396822
C100 F101 1.394724
C103 F106 1.364368
C103 F105 1.350909
C103 F104 1.348552

Solvation input

CPCM Dielectric -0.06717823Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
Mo 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 -5002.36514736 Eh
Nuclear Repulsion 13806.35973698 Eh
Electronic Energy -18808.72488434 Eh
One Electron Energy -34520.29759552 Eh
Two Electron Energy 15711.57271118 Eh
Potential Energy -9943.56011018 Eh
Kinetic Energy 4941.19496282 Eh
Virial Ratio 2.01237963

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -26.30621 23.92604 -2.38016
y 5.11334 -1.90620 3.20714
z 21.89955 -21.83613 0.06342
μ [Debye] 10.15287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5002.36514736 Eh
CPCM Dielectric -0.06717823 Eh
Nuclear Repulsion 13806.35973698 Eh
Zero point vibrational energy 0.74623639 Eh

Report data Creative Commons License
This HTML file Creative Commons License