GENERAL INFO

Title: Silafluofen_CONF134_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404638
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 C7 1.881485
Si1 C9 1.883103
Si1 C8 1.883865
Si1 C5 1.901673
F2 C21 1.340495
O3 C22 1.422829
O3 C16 1.346851
O4 C24 1.367925
O4 C19 1.364749
C5 C6 1.529025
C5 H30 1.095432
C5 H31 1.096314
C6 C10 1.529149
C6 H33 1.093895
C6 H32 1.094864
C7 C11 1.400521
C7 C12 1.393290
C8 H36 1.092197
C8 H34 1.092112
C8 H35 1.092787
C9 H38 1.092818
C9 H39 1.092310
C9 H37 1.091521
C10 H41 1.092704
C10 H40 1.093463
C10 C13 1.502141
C11 C14 1.381895
C11 H42 1.085081
C12 C15 1.391027
C12 H43 1.084380
C13 C17 1.393297
C13 C18 1.391562
C14 C16 1.397072
C14 H44 1.083566
C15 C16 1.392597
C15 H45 1.081871
C17 C19 1.383822
C17 H46 1.084712
C18 H47 1.083147
C18 C20 1.388845
C19 C21 1.388037
C20 C21 1.377524
C20 H48 1.082631
C22 H50 1.094196
C22 H49 1.090195
C22 C23 1.513679
C23 H53 1.090922
C23 H52 1.090149
C23 H51 1.090576
C24 C25 1.389365
C24 C26 1.388112
C25 H54 1.082951
C25 C27 1.385609
C26 C28 1.389251
C26 H55 1.082917
C27 C29 1.389440
C27 H56 1.082497
C28 H57 1.082498
C28 C29 1.386931
C29 H58 1.081940

Solvation input

CPCM Dielectric -0.02279711Eh

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 -1510.06868535 Eh
Nuclear Repulsion 2911.02264576 Eh
Electronic Energy -4421.09133111 Eh
One Electron Energy -7852.32604482 Eh
Two Electron Energy 3431.23471371 Eh
Potential Energy -3013.97585820 Eh
Kinetic Energy 1503.90717286 Eh
Virial Ratio 2.00409700
Dispersion correction -0.032175445 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.74196 21.12016 -0.62180
y 16.87695 -16.83618 0.04077
z 10.26990 -10.28006 -0.01016
μ [Debye] 1.58409

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06868535 Eh
Final Single Point Energy -1510.10086079
CPCM Dielectric -0.02279711 Eh
Nuclear Repulsion 2911.02264576 Eh
Dispersion correction -0.032175445 Eh

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