GENERAL INFO

Title: Silafluofen_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404569
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 1.883254
Si1 C8 1.884336
Si1 C9 1.883025
Si1 C5 1.906993
F2 C21 1.341585
O3 C22 1.421341
O3 C16 1.344160
O4 C24 1.369795
O4 C19 1.363682
C5 H30 1.095035
C5 H31 1.096275
C5 C6 1.528460
C6 H32 1.094499
C6 H33 1.092194
C6 C10 1.531695
C7 C11 1.401561
C7 C12 1.392848
C8 H34 1.092357
C8 H35 1.092135
C8 H36 1.092780
C9 H39 1.091998
C9 H38 1.092221
C9 H37 1.092772
C10 C13 1.501977
C10 H41 1.092853
C10 H40 1.093295
C11 C14 1.381335
C11 H42 1.085197
C12 C15 1.391956
C12 H43 1.084237
C13 C17 1.392618
C13 C18 1.391273
C14 C16 1.397491
C14 H44 1.083644
C15 C16 1.392098
C15 H45 1.081800
C17 H46 1.084100
C17 C19 1.384057
C18 H47 1.083086
C18 C20 1.388769
C19 C21 1.389264
C20 H48 1.082687
C20 C21 1.378241
C22 C23 1.507909
C22 H50 1.095402
C22 H49 1.095323
C23 H52 1.090703
C23 H53 1.089946
C23 H51 1.090150
C24 C25 1.388068
C24 C26 1.388084
C25 C27 1.386533
C25 H54 1.082946
C26 C28 1.388618
C26 H55 1.083405
C27 H56 1.082468
C27 C29 1.388779
C28 H57 1.082456
C28 C29 1.387905
C29 H58 1.082011

Solvation input

CPCM Dielectric -0.02237379Eh

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 -1510.06815587 Eh
Nuclear Repulsion 2993.86748810 Eh
Electronic Energy -4503.93564397 Eh
One Electron Energy -8018.57883316 Eh
Two Electron Energy 3514.64318919 Eh
Potential Energy -3013.98645751 Eh
Kinetic Energy 1503.91830164 Eh
Virial Ratio 2.00408922
Dispersion correction -0.035285310 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.30282 19.68566 -0.61715
y 19.01301 -18.75152 0.26149
z 7.67120 -7.69214 -0.02094
μ [Debye] 1.70452

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06815587 Eh
Final Single Point Energy -1510.10344118
CPCM Dielectric -0.02237379 Eh
Nuclear Repulsion 2993.8674881 Eh
Dispersion correction -0.035285310 Eh

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