GENERAL INFO

Title: Silafluofen_CONF326_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415344
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H29FO2Si
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Si1 C5 1.886395
Si1 C8 1.878526
Si1 C7 1.883386
Si1 C9 1.881637
F2 C21 1.341386
O3 C16 1.350153
O3 C22 1.424101
O4 C24 1.373891
O4 C19 1.365110
C5 H30 1.095706
C5 H31 1.096764
C5 C6 1.525262
C6 C10 1.536381
C6 H33 1.094029
C6 H32 1.094474
C7 C12 1.395559
C7 C11 1.398562
C8 H36 1.091936
C8 H34 1.091675
C8 H35 1.092585
C9 H37 1.092362
C9 H39 1.091809
C9 H38 1.092267
C10 H40 1.092964
C10 H41 1.092577
C10 C13 1.501408
C11 H42 1.084127
C11 C14 1.384558
C12 H43 1.085256
C12 C15 1.389828
C13 C17 1.391461
C13 C18 1.392967
C14 H44 1.083409
C14 C16 1.395347
C15 H45 1.081691
C15 C16 1.393447
C17 H46 1.083557
C17 C19 1.386800
C18 H47 1.082910
C18 C20 1.387343
C19 C21 1.386572
C20 H48 1.082422
C20 C21 1.378919
C22 C23 1.507881
C22 H50 1.095204
C22 H49 1.094514
C23 H53 1.090355
C23 H51 1.090367
C23 H52 1.090054
C24 C26 1.389627
C24 C25 1.388076
C25 H54 1.082517
C25 C27 1.387343
C26 H55 1.082662
C26 C28 1.388355
C27 H56 1.082111
C27 C29 1.388255
C28 H57 1.082435
C28 C29 1.388008
C29 H58 1.081665

Solvation input

CPCM Dielectric -0.02644229Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05372115 Eh
Nuclear Repulsion 2899.91282809 Eh
Electronic Energy -4409.96654924 Eh
One Electron Energy -7829.74090277 Eh
Two Electron Energy 3419.77435353 Eh
Potential Energy -3013.96456347 Eh
Kinetic Energy 1503.91084232 Eh
Virial Ratio 2.00408460
Dispersion correction -0.031612903 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.58940 12.87819 -0.71121
y 21.72918 -21.43953 0.28966
z 13.95259 -13.58182 0.37078
μ [Debye] 2.16754

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05372115 Eh
Final Single Point Energy -1510.08533405
CPCM Dielectric -0.02644229 Eh
Nuclear Repulsion 2899.91282809 Eh
Dispersion correction -0.031612903 Eh

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