GENERAL INFO

Title: Silafluofen_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444431
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 1.883936
Si1 C9 1.882968
Si1 C8 1.882567
Si1 C5 1.900756
F2 C21 1.340759
O3 C16 1.350019
O3 C22 1.423867
O4 C19 1.366668
O4 C24 1.373541
C5 H30 1.095160
C5 C6 1.527567
C5 H31 1.095979
C6 C10 1.528684
C6 H33 1.093999
C6 H32 1.094480
C7 C11 1.395414
C7 C12 1.399131
C8 H36 1.092002
C8 H34 1.091573
C8 H35 1.092409
C9 H37 1.092035
C9 H39 1.092266
C9 H38 1.091096
C10 H40 1.092762
C10 H41 1.092969
C10 C13 1.500757
C11 H42 1.084876
C11 C14 1.389546
C12 H43 1.084334
C12 C15 1.384477
C13 C18 1.390886
C13 C17 1.392719
C14 H44 1.081705
C14 C16 1.393595
C15 C16 1.395868
C15 H45 1.084039
C17 H46 1.085154
C17 C19 1.385216
C18 C20 1.388334
C18 H47 1.082678
C19 C21 1.387718
C20 H48 1.082385
C20 C21 1.377825
C22 H50 1.089759
C22 C23 1.513220
C22 H49 1.093665
C23 H51 1.090100
C23 H53 1.090476
C23 H52 1.090527
C24 C25 1.389603
C24 C26 1.387886
C25 H54 1.082482
C25 C27 1.387898
C26 H55 1.082921
C26 C28 1.387279
C27 C29 1.388676
C27 H56 1.082243
C28 C29 1.388238
C28 H57 1.082199
C29 H58 1.081677

Solvation input

CPCM Dielectric -0.02855386Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05148969 Eh
Nuclear Repulsion 2966.67050474 Eh
Electronic Energy -4476.72199443 Eh
One Electron Energy -7964.04607272 Eh
Two Electron Energy 3487.32407829 Eh
Potential Energy -3013.95920287 Eh
Kinetic Energy 1503.90771318 Eh
Virial Ratio 2.00408521
Dispersion correction -0.034124396 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.91228 19.91440 -0.99788
y 24.49252 -23.52984 0.96268
z 9.62197 -9.06082 0.56115
μ [Debye] 3.80200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05148969 Eh
Final Single Point Energy -1510.08561409
CPCM Dielectric -0.02855386 Eh
Nuclear Repulsion 2966.67050474 Eh
Dispersion correction -0.034124396 Eh

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