GENERAL INFO

Title: Silafluofen_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404649
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 C8 1.881035
Si1 C9 1.883011
Si1 C7 1.882621
Si1 C5 1.886672
F2 C21 1.341805
O3 C22 1.422179
O3 C16 1.347264
O4 C19 1.359629
O4 C24 1.368956
C5 H31 1.096545
C5 H30 1.093913
C5 C6 1.534613
C6 H33 1.095976
C6 H32 1.092381
C6 C10 1.532287
C7 C12 1.395388
C7 C11 1.397907
C8 H34 1.092063
C8 H35 1.092654
C8 H36 1.091846
C9 H37 1.092260
C9 H38 1.092521
C9 H39 1.092070
C10 H40 1.093340
C10 H41 1.092822
C10 C13 1.504351
C11 H42 1.084222
C11 C14 1.384155
C12 C15 1.388760
C12 H43 1.085234
C13 C18 1.390265
C13 C17 1.395050
C14 C16 1.395180
C14 H44 1.083643
C15 C16 1.393880
C15 H45 1.081724
C17 H46 1.084105
C17 C19 1.385297
C18 C20 1.389929
C18 H47 1.082752
C19 C21 1.389344
C20 H48 1.082670
C20 C21 1.375296
C22 H50 1.090349
C22 H49 1.093366
C22 C23 1.513514
C23 H52 1.090795
C23 H53 1.090440
C23 H51 1.090675
C24 C25 1.389595
C24 C26 1.387143
C25 H54 1.082817
C25 C27 1.387110
C26 H55 1.082381
C26 C28 1.387457
C27 C29 1.388603
C27 H56 1.082386
C28 C29 1.387712
C28 H57 1.082389
C29 H58 1.081987

Solvation input

CPCM Dielectric -0.02217516Eh

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 -1510.06831460 Eh
Nuclear Repulsion 3038.06234100 Eh
Electronic Energy -4548.13065560 Eh
One Electron Energy -8107.38070538 Eh
Two Electron Energy 3559.25004978 Eh
Potential Energy -3013.98289251 Eh
Kinetic Energy 1503.91457791 Eh
Virial Ratio 2.00409181
Dispersion correction -0.035648076 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.04967 19.33700 -0.71268
y 5.12036 -5.79446 -0.67410
z 13.54231 -13.63831 -0.09599
μ [Debye] 2.50536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0683146 Eh
Final Single Point Energy -1510.10396268
CPCM Dielectric -0.02217516 Eh
Nuclear Repulsion 3038.062341 Eh
Dispersion correction -0.035648076 Eh

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