GENERAL INFO

Title: Silafluofen_CONF146_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408778
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 C8 1.881155
Si1 C7 1.883832
Si1 C9 1.883055
Si1 C5 1.887243
F2 C21 1.340780
O3 C22 1.422623
O3 C16 1.347915
O4 C24 1.367410
O4 C19 1.360131
C5 H30 1.094642
C5 H31 1.096288
C5 C6 1.531109
C6 C10 1.532891
C6 H32 1.092829
C6 H33 1.095367
C7 C11 1.401214
C7 C12 1.392441
C8 H34 1.091882
C8 H35 1.091977
C8 H36 1.092650
C9 H39 1.092408
C9 H38 1.092132
C9 H37 1.092526
C10 H40 1.093599
C10 H41 1.092846
C10 C13 1.504008
C11 H42 1.085435
C11 C14 1.382055
C12 H43 1.084224
C12 C15 1.391241
C13 C17 1.394048
C13 C18 1.390887
C14 C16 1.397123
C14 H44 1.083653
C15 H45 1.081648
C15 C16 1.392079
C17 C19 1.385211
C17 H46 1.084162
C18 C20 1.389529
C18 H47 1.082844
C19 C21 1.388682
C20 H48 1.082625
C20 C21 1.376463
C22 C23 1.513529
C22 H50 1.094039
C22 H49 1.090440
C23 H52 1.090879
C23 H51 1.090150
C23 H53 1.090566
C24 C26 1.389332
C24 C25 1.387354
C25 C27 1.386582
C25 H54 1.081812
C26 C28 1.387912
C26 H55 1.082605
C27 H56 1.082444
C27 C29 1.388097
C28 H57 1.082394
C28 C29 1.388324
C29 H58 1.081946

Solvation input

CPCM Dielectric -0.02406623Eh

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 -1510.06878805 Eh
Nuclear Repulsion 2975.04163922 Eh
Electronic Energy -4485.11042727 Eh
One Electron Energy -7981.06113373 Eh
Two Electron Energy 3495.95070646 Eh
Potential Energy -3013.98543783 Eh
Kinetic Energy 1503.91664978 Eh
Virial Ratio 2.00409074
Dispersion correction -0.033328308 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.09214 15.87738 -0.21477
y 16.10252 -16.10040 0.00212
z 21.97136 -20.18264 1.78872
μ [Debye] 4.57921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06878805 Eh
Final Single Point Energy -1510.10211636
CPCM Dielectric -0.02406623 Eh
Nuclear Repulsion 2975.04163922 Eh
Dispersion correction -0.033328308 Eh

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