GENERAL INFO

Title: Silafluofen_CONF383_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444650
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 1.881393
Si1 C7 1.882651
Si1 C9 1.883403
Si1 C5 1.887591
F2 C21 1.339903
O3 C16 1.345924
O3 C22 1.421586
O4 C24 1.370234
O4 C19 1.363878
C5 H31 1.095025
C5 C6 1.525961
C5 H30 1.096482
C6 C10 1.536654
C6 H32 1.093999
C6 H33 1.094675
C7 C12 1.398805
C7 C11 1.395158
C8 H36 1.092120
C8 H34 1.092000
C8 H35 1.092463
C9 H38 1.092416
C9 H37 1.092220
C9 H39 1.092521
C10 H41 1.093315
C10 C13 1.501393
C10 H40 1.092608
C11 H42 1.085088
C11 C14 1.389135
C12 H43 1.084178
C12 C15 1.384102
C13 C17 1.391878
C13 C18 1.392706
C14 H44 1.081788
C14 C16 1.393599
C15 H45 1.083676
C15 C16 1.395925
C17 H46 1.083942
C17 C19 1.386623
C18 H47 1.083092
C18 C20 1.386937
C19 C21 1.386432
C20 H48 1.082634
C20 C21 1.378948
C22 C23 1.508131
C22 H50 1.095495
C22 H49 1.095338
C23 H52 1.090526
C23 H53 1.090513
C23 H51 1.090227
C24 C26 1.388244
C24 C25 1.390051
C25 C27 1.388220
C25 H54 1.082806
C26 C28 1.387638
C26 H55 1.082919
C27 C29 1.388251
C27 H56 1.083005
C28 C29 1.388339
C28 H57 1.082529
C29 H58 1.082431

Solvation input

CPCM Dielectric -0.02399923Eh

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 -1510.07107962 Eh
Nuclear Repulsion 2893.28327904 Eh
Electronic Energy -4403.35435866 Eh
One Electron Energy -7816.57220090 Eh
Two Electron Energy 3413.21784224 Eh
Potential Energy -3013.98332067 Eh
Kinetic Energy 1503.91224106 Eh
Virial Ratio 2.00409521
Dispersion correction -0.031939845 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.60717 11.89200 -0.71517
y 31.81689 -30.60216 1.21474
z -2.91607 1.94984 -0.96623
μ [Debye] 4.34392

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07107962 Eh
Final Single Point Energy -1510.10301946
CPCM Dielectric -0.02399923 Eh
Nuclear Repulsion 2893.28327904 Eh
Dispersion correction -0.031939845 Eh

Report data Creative Commons License
This HTML file Creative Commons License