GENERAL INFO

Title: Silafluofen_CONF187_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415581
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 C9 1.881098
Si1 C7 1.883896
Si1 C5 1.887823
Si1 C8 1.882036
F2 C21 1.341823
O3 C16 1.345856
O3 C22 1.421748
O4 C24 1.368465
O4 C19 1.364842
C5 H30 1.095960
C5 H31 1.094098
C5 C6 1.534227
C6 H33 1.092456
C6 C10 1.534312
C6 H32 1.095766
C7 C12 1.395375
C7 C11 1.398944
C8 H34 1.092373
C8 H35 1.091986
C8 H36 1.092494
C9 H37 1.092111
C9 H38 1.091901
C9 H39 1.092471
C10 H41 1.093136
C10 H40 1.092763
C10 C13 1.503505
C11 C14 1.383643
C11 H42 1.084258
C12 H43 1.085237
C12 C15 1.389397
C13 C17 1.391787
C13 C18 1.393735
C14 H44 1.083671
C14 C16 1.395441
C15 H45 1.081806
C15 C16 1.393556
C17 C19 1.386286
C17 H46 1.083801
C18 H47 1.083279
C18 C20 1.386452
C19 C21 1.386438
C20 H48 1.082556
C20 C21 1.378432
C22 C23 1.508220
C22 H50 1.095268
C22 H49 1.095047
C23 H53 1.090500
C23 H51 1.090211
C23 H52 1.090564
C24 C25 1.389003
C24 C26 1.388451
C25 C27 1.385949
C25 H54 1.082998
C26 C28 1.388602
C26 H55 1.082991
C27 H56 1.082466
C27 C29 1.388837
C28 C29 1.387136
C28 H57 1.082465
C29 H58 1.081917

Solvation input

CPCM Dielectric -0.02286169Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.07029365 Eh
Nuclear Repulsion 2934.27454477 Eh
Electronic Energy -4444.34483842 Eh
One Electron Energy -7899.34050193 Eh
Two Electron Energy 3454.99566351 Eh
Potential Energy -3013.98064721 Eh
Kinetic Energy 1503.91035356 Eh
Virial Ratio 2.00409595
Dispersion correction -0.032315047 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.62391 19.47393 -0.14998
y 6.13017 -6.26614 -0.13596
z 6.42761 -7.01286 -0.58525
μ [Debye] 1.57407

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07029365 Eh
Final Single Point Energy -1510.1026087
CPCM Dielectric -0.02286169 Eh
Nuclear Repulsion 2934.27454477 Eh
Dispersion correction -0.032315047 Eh

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