GENERAL INFO

Title: Silafluofen_CONF215_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444720
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 1.882398
Si1 C8 1.883408
Si1 C9 1.881441
Si1 C5 1.889446
F2 C21 1.341551
O3 C22 1.422789
O3 C16 1.348717
O4 C19 1.359603
O4 C24 1.368166
C5 H30 1.095816
C5 H31 1.096511
C5 C6 1.526241
C6 C10 1.534871
C6 H33 1.094067
C6 H32 1.094711
C7 C12 1.400807
C7 C11 1.392702
C8 H34 1.092423
C8 H35 1.091963
C8 H36 1.092648
C9 H38 1.091643
C9 H37 1.092036
C9 H39 1.092617
C10 H41 1.093172
C10 C13 1.502528
C10 H40 1.093075
C11 H42 1.084132
C11 C14 1.390984
C12 H43 1.085250
C12 C15 1.382575
C13 C17 1.393967
C13 C18 1.391091
C14 H44 1.081733
C14 C16 1.391820
C15 C16 1.397369
C15 H45 1.083668
C17 H46 1.083961
C17 C19 1.386884
C18 C20 1.388448
C18 H47 1.082691
C19 C21 1.390001
C20 H48 1.082632
C20 C21 1.376406
C22 H50 1.094023
C22 H49 1.090120
C22 C23 1.513665
C23 H51 1.090932
C23 H52 1.090830
C23 H53 1.090323
C24 C26 1.388079
C24 C25 1.389289
C25 H54 1.082927
C25 C27 1.387615
C26 H55 1.082837
C26 C28 1.386925
C27 C29 1.387923
C27 H56 1.081903
C28 C29 1.387816
C28 H57 1.082356
C29 H58 1.082114

Solvation input

CPCM Dielectric -0.02305432Eh

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 -1510.06965656 Eh
Nuclear Repulsion 2893.95965284 Eh
Electronic Energy -4404.02930940 Eh
One Electron Energy -7817.96720915 Eh
Two Electron Energy 3413.93789975 Eh
Potential Energy -3013.97051955 Eh
Kinetic Energy 1503.90086299 Eh
Virial Ratio 2.00410186
Dispersion correction -0.031340692 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.79366 17.07229 -0.72138
y 31.09055 -29.34859 1.74196
z -5.73291 4.65414 -1.07878
μ [Debye] 5.52136

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06965656 Eh
Final Single Point Energy -1510.10099725
CPCM Dielectric -0.02305432 Eh
Nuclear Repulsion 2893.95965284 Eh
Dispersion correction -0.031340692 Eh

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