GENERAL INFO

Title: Silafluofen_CONF367_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415509
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 1.883951
Si1 C9 1.882336
Si1 C8 1.881580
Si1 C5 1.889665
F2 C21 1.341197
O3 C16 1.346073
O3 C22 1.421554
O4 C24 1.369141
O4 C19 1.359128
C5 H31 1.095409
C5 H30 1.096194
C5 C6 1.527792
C6 H32 1.094613
C6 C10 1.528841
C6 H33 1.093179
C7 C11 1.393828
C7 C12 1.401046
C8 H35 1.092001
C8 H36 1.091927
C8 H34 1.092574
C9 H37 1.091790
C9 H39 1.092231
C9 H38 1.092679
C10 H41 1.094740
C10 C13 1.507050
C10 H40 1.092910
C11 H42 1.084539
C11 C14 1.390581
C12 H43 1.084463
C12 C15 1.382891
C13 C17 1.395204
C13 C18 1.390019
C14 H44 1.081781
C14 C16 1.392312
C15 H45 1.083542
C15 C16 1.396570
C17 H46 1.083472
C17 C19 1.385678
C18 H47 1.082818
C18 C20 1.389757
C19 C21 1.390124
C20 H48 1.082648
C20 C21 1.375291
C22 C23 1.508312
C22 H50 1.095300
C22 H49 1.095209
C23 H53 1.090100
C23 H52 1.090546
C23 H51 1.090896
C24 C25 1.386902
C24 C26 1.389460
C25 H54 1.082777
C25 C27 1.387700
C26 C28 1.387208
C26 H55 1.082722
C27 H56 1.082341
C27 C29 1.387664
C28 C29 1.388661
C28 H57 1.082385
C29 H58 1.082013

Solvation input

CPCM Dielectric -0.02422817Eh

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 -1510.07077556 Eh
Nuclear Repulsion 2942.90583238 Eh
Electronic Energy -4452.97660793 Eh
One Electron Energy -7916.58508340 Eh
Two Electron Energy 3463.60847547 Eh
Potential Energy -3013.97960980 Eh
Kinetic Energy 1503.90883424 Eh
Virial Ratio 2.00409728
Dispersion correction -0.032021522 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.73382 16.06958 -0.66424
y 23.60589 -23.06151 0.54438
z -0.45913 0.20283 -0.25630
μ [Debye] 2.27807

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07077556 Eh
Final Single Point Energy -1510.10279708
CPCM Dielectric -0.02422817 Eh
Nuclear Repulsion 2942.90583238 Eh
Dispersion correction -0.032021522 Eh

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