GENERAL INFO

Title: Silafluofen_CONF292_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415540
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 1.891517
Si1 C7 1.883202
Si1 C9 1.881478
Si1 C8 1.883420
F2 C21 1.340601
O3 C16 1.346120
O3 C22 1.421971
O4 C24 1.368618
O4 C19 1.362163
C5 H30 1.096960
C5 C6 1.526650
C5 H31 1.095589
C6 C10 1.533759
C6 H32 1.094138
C6 H33 1.094355
C7 C11 1.394721
C7 C12 1.399722
C8 H36 1.091991
C8 H34 1.092140
C8 H35 1.092705
C9 H37 1.092048
C9 H39 1.092012
C9 H38 1.092578
C10 H40 1.093488
C10 H41 1.092853
C10 C13 1.502614
C11 H42 1.084614
C11 C14 1.390029
C12 H43 1.084317
C12 C15 1.383338
C13 C17 1.392795
C13 C18 1.391445
C14 H44 1.081735
C14 C16 1.392487
C15 H45 1.083672
C15 C16 1.396253
C17 H46 1.084511
C17 C19 1.385923
C18 H47 1.082850
C18 C20 1.388424
C19 C21 1.388033
C20 H48 1.082629
C20 C21 1.377520
C22 C23 1.508145
C22 H49 1.095345
C22 H50 1.095179
C23 H51 1.090120
C23 H53 1.090561
C23 H52 1.090687
C24 C25 1.388486
C24 C26 1.389564
C25 H54 1.082913
C25 C27 1.387024
C26 C28 1.387943
C26 H55 1.082878
C27 H56 1.082428
C27 C29 1.388194
C28 H57 1.081754
C28 C29 1.387876
C29 H58 1.082340

Solvation input

CPCM Dielectric -0.02327415Eh

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 -1510.07182956 Eh
Nuclear Repulsion 2889.99500718 Eh
Electronic Energy -4400.06683674 Eh
One Electron Energy -7810.05462232 Eh
Two Electron Energy 3409.98778559 Eh
Potential Energy -3013.97889261 Eh
Kinetic Energy 1503.90706305 Eh
Virial Ratio 2.00409917
Dispersion correction -0.030946782 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.26126 11.79842 -0.46284
y 25.51340 -24.85967 0.65374
z 20.58258 -18.86609 1.71649
μ [Debye] 4.81463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07182956 Eh
Final Single Point Energy -1510.10277634
CPCM Dielectric -0.02327415 Eh
Nuclear Repulsion 2889.99500718 Eh
Dispersion correction -0.030946782 Eh

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