GENERAL INFO

Title: Silafluofen_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415569
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 1.883145
Si1 C7 1.882430
Si1 C9 1.884055
Si1 C5 1.905892
F2 C21 1.340816
O3 C16 1.347126
O3 C22 1.423118
O4 C19 1.362211
O4 C24 1.368216
C5 C6 1.529154
C5 H31 1.095356
C5 H30 1.096294
C6 H32 1.092933
C6 H33 1.094700
C6 C10 1.529400
C7 C12 1.395627
C7 C11 1.398002
C8 H36 1.092752
C8 H35 1.092333
C8 H34 1.091600
C9 H38 1.092725
C9 H37 1.092317
C9 H39 1.092181
C10 H40 1.092932
C10 C13 1.502861
C10 H41 1.093307
C11 H42 1.084270
C11 C14 1.385464
C12 C15 1.387856
C12 H43 1.085409
C13 C18 1.391873
C13 C17 1.391912
C14 C16 1.395628
C14 H44 1.084126
C15 H45 1.081708
C15 C16 1.394055
C17 C19 1.386331
C17 H46 1.084413
C18 C20 1.388207
C18 H47 1.083042
C19 C21 1.387079
C20 C21 1.378961
C20 H48 1.082592
C22 H49 1.090098
C22 C23 1.514960
C22 H50 1.094495
C23 H53 1.090061
C23 H51 1.090911
C23 H52 1.090511
C24 C25 1.388477
C24 C26 1.389851
C25 H54 1.082575
C25 C27 1.386425
C26 H55 1.082205
C26 C28 1.388127
C27 H56 1.082354
C27 C29 1.388170
C28 H57 1.082493
C28 C29 1.387791
C29 H58 1.082029

Solvation input

CPCM Dielectric -0.02307707Eh

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 -1510.06581296 Eh
Nuclear Repulsion 3007.98309819 Eh
Electronic Energy -4518.04891115 Eh
One Electron Energy -8046.50779805 Eh
Two Electron Energy 3528.45888690 Eh
Potential Energy -3013.97017591 Eh
Kinetic Energy 1503.90436294 Eh
Virial Ratio 2.00409697
Dispersion correction -0.035370525 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.06808 22.92631 -1.14177
y 19.35972 -18.96189 0.39783
z -0.32255 0.11112 -0.21143
μ [Debye] 3.11991

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06581296 Eh
Final Single Point Energy -1510.10118349
CPCM Dielectric -0.02307707 Eh
Nuclear Repulsion 3007.98309819 Eh
Dispersion correction -0.035370525 Eh

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