GENERAL INFO

Title: Silafluofen_CONF293_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408722
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 1.880798
Si1 C7 1.882781
Si1 C8 1.883606
Si1 C5 1.889064
F2 C21 1.341095
O3 C16 1.347764
O3 C22 1.422777
O4 C24 1.370241
O4 C19 1.361647
C5 H31 1.095144
C5 C6 1.525749
C5 H30 1.096630
C6 C10 1.537033
C6 H32 1.094268
C6 H33 1.094353
C7 C11 1.392999
C7 C12 1.400717
C8 H35 1.092479
C8 H36 1.092125
C8 H34 1.092336
C9 H37 1.091920
C9 H39 1.092196
C9 H38 1.092546
C10 H41 1.093025
C10 C13 1.501750
C10 H40 1.092686
C11 H42 1.084374
C11 C14 1.391135
C12 H43 1.085089
C12 C15 1.382331
C13 C17 1.392131
C13 C18 1.391942
C14 C16 1.392489
C14 H44 1.081966
C15 H45 1.083582
C15 C16 1.396719
C17 H46 1.083611
C17 C19 1.386930
C18 H47 1.083136
C18 C20 1.387664
C19 C21 1.387833
C20 H48 1.082642
C20 C21 1.378323
C22 H50 1.094260
C22 H49 1.090050
C22 C23 1.514371
C23 H51 1.091038
C23 H52 1.090618
C23 H53 1.090222
C24 C25 1.388232
C24 C26 1.390217
C25 C27 1.387354
C25 H54 1.082884
C26 C28 1.388138
C26 H55 1.082709
C27 H56 1.082422
C27 C29 1.388025
C28 H57 1.082775
C28 C29 1.387999
C29 H58 1.082189

Solvation input

CPCM Dielectric -0.02354882Eh

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 -1510.06801795 Eh
Nuclear Repulsion 2912.02839228 Eh
Electronic Energy -4422.09641023 Eh
One Electron Energy -7854.04265865 Eh
Two Electron Energy 3431.94624843 Eh
Potential Energy -3013.97361359 Eh
Kinetic Energy 1503.90559564 Eh
Virial Ratio 2.00409761
Dispersion correction -0.032711586 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.59233 14.79553 -0.79679
y 29.63265 -28.10853 1.52412
z -4.98940 4.02031 -0.96910
μ [Debye] 5.01769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06801795 Eh
Final Single Point Energy -1510.10072953
CPCM Dielectric -0.02354882 Eh
Nuclear Repulsion 2912.02839228 Eh
Dispersion correction -0.032711586 Eh

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