GENERAL INFO

Title: Silafluofen_CONF434_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404532
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 1.881939
Si1 C7 1.885484
Si1 C9 1.882617
Si1 C5 1.890444
F2 C21 1.340191
O3 C16 1.345171
O3 C22 1.420807
O4 C24 1.365854
O4 C19 1.363105
C5 H31 1.095758
C5 H30 1.095475
C5 C6 1.529570
C6 H32 1.094559
C6 C10 1.525568
C6 H33 1.092906
C7 C12 1.401955
C7 C11 1.394103
C8 H34 1.092134
C8 H35 1.091799
C8 H36 1.092591
C9 H39 1.092146
C9 H38 1.092136
C9 H37 1.092660
C10 C13 1.509018
C10 H41 1.095352
C10 H40 1.093705
C11 H42 1.084304
C11 C14 1.390810
C12 H43 1.084438
C12 C15 1.382641
C13 C18 1.394505
C13 C17 1.391419
C14 H44 1.081729
C14 C16 1.392612
C15 C16 1.396660
C15 H45 1.083606
C17 H46 1.083504
C17 C19 1.387217
C18 C20 1.386069
C18 H47 1.083289
C19 C21 1.385003
C20 H48 1.082612
C20 C21 1.379364
C22 C23 1.508336
C22 H49 1.095247
C22 H50 1.095526
C23 H51 1.090144
C23 H53 1.090562
C23 H52 1.090724
C24 C26 1.388933
C24 C25 1.390810
C25 C27 1.384717
C25 H54 1.083005
C26 H55 1.081885
C26 C28 1.389694
C27 H56 1.082280
C27 C29 1.389161
C28 H57 1.082549
C28 C29 1.386224
C29 H58 1.081992

Solvation input

CPCM Dielectric -0.02525332Eh

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 -1510.06961343 Eh
Nuclear Repulsion 2957.67000074 Eh
Electronic Energy -4467.73961418 Eh
One Electron Energy -7946.13458811 Eh
Two Electron Energy 3478.39497393 Eh
Potential Energy -3013.97182153 Eh
Kinetic Energy 1503.90220810 Eh
Virial Ratio 2.00410094
Dispersion correction -0.033156521 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.82862 14.15230 -0.67631
y 26.81928 -26.17676 0.64251
z -0.18902 -0.03857 -0.22759
μ [Debye] 2.44068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06961343 Eh
Final Single Point Energy -1510.10276996
CPCM Dielectric -0.02525332 Eh
Nuclear Repulsion 2957.67000074 Eh
Dispersion correction -0.033156521 Eh

Report data Creative Commons License
This HTML file Creative Commons License