GENERAL INFO

Title: /adducts frq_optTS_bc2f53_w_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4648
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C38H44BClF15N2P4W
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 2.586120
W1 P6 2.516883
W1 P4 2.515350
W1 P5 2.507339
W1 P7 2.482347
W1 N8 1.843607
H2 C15 1.098433
P4 C15 1.851104
P4 C16 1.846248
P4 C14 1.838050
P5 C22 1.850626
P5 C24 1.849626
P5 C23 1.840909
P6 C32 1.851345
P6 C30 1.848556
P6 C31 1.832852
P7 C39 1.855354
P7 C40 1.847202
P7 C38 1.843527
N8 N9 1.236910
N9 B85 1.512700
H10 C15 1.096694
H11 C15 1.095996
H12 C17 1.089869
H13 C18 1.091726
C14 H84 1.099003
C14 H83 1.093922
C14 H82 1.092408
C16 C21 1.405068
C16 C17 1.403100
C17 C18 1.398199
C18 C19 1.397323
C19 C20 1.399337
C19 H46 1.091269
C20 C21 1.395343
C20 H47 1.091724
C21 H48 1.092134
C22 H49 1.099114
C22 H51 1.094677
C22 H50 1.094213
C23 H53 1.098505
C23 H52 1.095488
C23 H54 1.094760
C24 C29 1.403507
C24 C25 1.403477
C25 C26 1.398655
C25 H55 1.090260
C26 C27 1.397339
C26 H56 1.091826
C27 C28 1.398409
C27 H57 1.091425
C28 C29 1.396055
C28 H58 1.090934
C29 H59 1.088841
C30 H60 1.098658
C30 H62 1.096736
C30 H61 1.095924
C31 H63 1.098279
C31 H64 1.095073
C31 H65 1.094831
C32 C33 1.404262
C32 C37 1.401125
C33 C34 1.395793
C33 H66 1.091803
C34 C35 1.398269
C34 H67 1.092004
C35 C36 1.396579
C35 H68 1.091500
C36 C37 1.396758
C36 H69 1.091461
C37 H70 1.088466
C38 H72 1.098244
C38 H73 1.095355
C38 H71 1.094920
C39 H76 1.098972
C39 H74 1.097337
C39 H75 1.094832
C40 C41 1.402140
C40 C45 1.401474
C41 C42 1.396503
C41 H77 1.089994
C42 C43 1.397283
C42 H78 1.091774
C43 C44 1.397384
C43 H79 1.091562
C44 C45 1.396009
C44 H80 1.090987
C45 H81 1.090607
B85 C93 1.690539
B85 C86 1.682983
B85 C100 1.679371
C86 C89 1.562467
C86 F88 1.396674
C86 F87 1.392784
C89 F92 1.365703
C89 F90 1.350906
C89 F91 1.349922
C93 C96 1.564049
C93 F94 1.393791
C93 F95 1.391626
C96 F99 1.363658
C96 F97 1.352339
C96 F98 1.352237
C100 C103 1.557524
C100 F102 1.398050
C100 F101 1.395578
C103 F106 1.364995
C103 F105 1.351221
C103 F104 1.348530

Solvation input

CPCM Dielectric -0.06844872Eh

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 -5001.26252369 Eh
Nuclear Repulsion 13799.40856370 Eh
Electronic Energy -18800.67108738 Eh
One Electron Energy -34503.69388306 Eh
Two Electron Energy 15703.02279568 Eh
Potential Energy -9942.04715608 Eh
Kinetic Energy 4940.78463240 Eh
Virial Ratio 2.01224054

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 5.65915 -8.29116 -2.63200
y -109.71112 113.65886 3.94774
z 40.38353 -40.41353 -0.03001
μ [Debye] 12.06028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5001.26252369 Eh
CPCM Dielectric -0.06844872 Eh
Nuclear Repulsion 13799.4085637 Eh
Zero point vibrational energy 0.74592906 Eh

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