GENERAL INFO

Title: Silafluofen_CONF69_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404468
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 1.897211
Si1 C9 1.883850
Si1 C8 1.883018
Si1 C7 1.882967
F2 C21 1.339747
O3 C16 1.347494
O3 C22 1.422713
O4 C19 1.364825
O4 C24 1.368331
C5 H31 1.095628
C5 C6 1.530139
C5 H30 1.096816
C6 H33 1.094005
C6 H32 1.095033
C6 C10 1.533856
C7 C12 1.394484
C7 C11 1.399973
C8 H36 1.092127
C8 H34 1.092728
C8 H35 1.092018
C9 H39 1.091963
C9 H37 1.092544
C9 H38 1.092496
C10 H40 1.091802
C10 H41 1.092629
C10 C13 1.502308
C11 C14 1.383578
C11 H42 1.084944
C12 H43 1.084520
C12 C15 1.389080
C13 C18 1.393708
C13 C17 1.390693
C14 C16 1.395627
C14 H44 1.083405
C15 H45 1.081828
C15 C16 1.393030
C17 H46 1.084218
C17 C19 1.386661
C18 H47 1.083232
C18 C20 1.386598
C19 C21 1.384830
C20 H48 1.082632
C20 C21 1.379735
C22 H50 1.090107
C22 C23 1.513935
C22 H49 1.094200
C23 H52 1.090853
C23 H51 1.090621
C23 H53 1.090442
C24 C26 1.388223
C24 C25 1.389824
C25 C27 1.388285
C25 H54 1.082759
C26 H55 1.082965
C26 C28 1.386580
C27 C29 1.387919
C27 H56 1.082586
C28 C29 1.388572
C28 H57 1.082500
C29 H58 1.081988

Solvation input

CPCM Dielectric -0.02257224Eh

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 -1510.06664361 Eh
Nuclear Repulsion 3014.85455103 Eh
Electronic Energy -4524.92119464 Eh
One Electron Energy -8060.04362788 Eh
Two Electron Energy 3535.12243324 Eh
Potential Energy -3013.97992733 Eh
Kinetic Energy 1503.91328373 Eh
Virial Ratio 2.00409157
Dispersion correction -0.035556868 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.02311 19.60975 -1.41336
y 21.24993 -20.70292 0.54701
z 7.27017 -6.38757 0.88260
μ [Debye] 4.45778

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06664361 Eh
Final Single Point Energy -1510.10220047
CPCM Dielectric -0.02257224 Eh
Nuclear Repulsion 3014.85455103 Eh
Dispersion correction -0.035556868 Eh

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