GENERAL INFO

Title: Silafluofen_CONF375_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408688
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 1.883760
Si1 C9 1.883155
Si1 C8 1.881081
Si1 C5 1.894717
F2 C21 1.340015
O3 C22 1.422675
O3 C16 1.346929
O4 C19 1.365741
O4 C24 1.367681
C5 H30 1.096451
C5 H31 1.095141
C5 C6 1.527784
C6 H32 1.094001
C6 H33 1.093955
C6 C10 1.531442
C7 C11 1.399371
C7 C12 1.395693
C8 H34 1.092058
C8 H36 1.091993
C8 H35 1.092451
C9 H39 1.091986
C9 H37 1.092551
C9 H38 1.092226
C10 H41 1.092540
C10 H40 1.094131
C10 C13 1.503710
C11 H42 1.084514
C11 C14 1.383615
C12 H43 1.084757
C12 C15 1.389442
C13 C18 1.391200
C13 C17 1.393232
C14 H44 1.083690
C14 C16 1.396529
C15 H45 1.082031
C15 C16 1.393067
C17 C19 1.383921
C17 H46 1.084843
C18 C20 1.388989
C18 H47 1.082981
C19 C21 1.387255
C20 H48 1.082601
C20 C21 1.378565
C22 C23 1.513688
C22 H50 1.090527
C22 H49 1.094281
C23 H53 1.090748
C23 H51 1.090981
C23 H52 1.090237
C24 C25 1.389855
C24 C26 1.389896
C25 C27 1.389006
C25 H54 1.082391
C26 H55 1.082968
C26 C28 1.386402
C27 H56 1.082551
C27 C29 1.387378
C28 H57 1.082599
C28 C29 1.389193
C29 H58 1.081996

Solvation input

CPCM Dielectric -0.02288271Eh

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 -1510.06875704 Eh
Nuclear Repulsion 2899.32595752 Eh
Electronic Energy -4409.39471456 Eh
One Electron Energy -7828.28374730 Eh
Two Electron Energy 3418.88903274 Eh
Potential Energy -3013.96588639 Eh
Kinetic Energy 1503.89712935 Eh
Virial Ratio 2.00410376
Dispersion correction -0.032087188 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.24106 16.63141 -0.60965
y 28.83800 -28.30959 0.52841
z 3.43405 -3.74568 -0.31162
μ [Debye] 2.19833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06875704 Eh
Final Single Point Energy -1510.10084423
CPCM Dielectric -0.02288271 Eh
Nuclear Repulsion 2899.32595752 Eh
Dispersion correction -0.032087188 Eh

Report data Creative Commons License
This HTML file Creative Commons License