GENERAL INFO

Title: Silafluofen_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404564
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 1.883181
Si1 C8 1.882118
Si1 C9 1.880853
Si1 C5 1.887713
F2 C21 1.341294
O3 C22 1.422850
O3 C16 1.347259
O4 C24 1.366246
O4 C19 1.363686
C5 H31 1.094035
C5 H30 1.095952
C5 C6 1.535630
C6 H32 1.095794
C6 H33 1.092295
C6 C10 1.533352
C7 C12 1.395090
C7 C11 1.399021
C8 H36 1.092297
C8 H34 1.092030
C8 H35 1.092570
C9 H38 1.092102
C9 H37 1.091978
C9 H39 1.092639
C10 H41 1.093203
C10 H40 1.092779
C10 C13 1.503969
C11 C14 1.383931
C11 H42 1.084288
C12 H43 1.085010
C12 C15 1.389403
C13 C17 1.395078
C13 C18 1.390352
C14 H44 1.083643
C14 C16 1.395345
C15 H45 1.081618
C15 C16 1.393583
C17 H46 1.084209
C17 C19 1.382501
C18 C20 1.390404
C18 H47 1.082866
C19 C21 1.389402
C20 C21 1.375276
C20 H48 1.082556
C22 H49 1.090295
C22 C23 1.513902
C22 H50 1.093480
C23 H51 1.090621
C23 H53 1.090990
C23 H52 1.090204
C24 C26 1.390472
C24 C25 1.388525
C25 C27 1.389278
C25 H54 1.082816
C26 C28 1.385225
C26 H55 1.082909
C27 H56 1.082536
C27 C29 1.386710
C28 H57 1.082548
C28 C29 1.389301
C29 H58 1.081963

Solvation input

CPCM Dielectric -0.02352689Eh

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 -1510.06833828 Eh
Nuclear Repulsion 3032.41734086 Eh
Electronic Energy -4542.48567913 Eh
One Electron Energy -8096.24621163 Eh
Two Electron Energy 3553.76053249 Eh
Potential Energy -3013.97581450 Eh
Kinetic Energy 1503.90747622 Eh
Virial Ratio 2.00409657
Dispersion correction -0.035722401 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.92316 20.41252 -0.51064
y 8.94586 -9.86384 -0.91798
z 5.09361 -4.89745 0.19617
μ [Debye] 2.71618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06833828 Eh
Final Single Point Energy -1510.10406068
CPCM Dielectric -0.02352689 Eh
Nuclear Repulsion 3032.41734086 Eh
Dispersion correction -0.035722401 Eh

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