GENERAL INFO

Title: Silafluofen_CONF299_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404575
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 1.884827
Si1 C5 1.893987
Si1 C7 1.881178
Si1 C9 1.881186
F2 C21 1.341247
O3 C22 1.420809
O3 C16 1.346065
O4 C24 1.367726
O4 C19 1.362198
C5 C6 1.531351
C5 H30 1.095698
C5 H31 1.095987
C6 H32 1.093475
C6 C10 1.526856
C6 H33 1.094883
C7 C12 1.401439
C7 C11 1.391571
C8 H35 1.092027
C8 H34 1.092739
C8 H36 1.092570
C9 H39 1.092157
C9 H38 1.092519
C9 H37 1.091964
C10 H41 1.093833
C10 H40 1.095322
C10 C13 1.507274
C11 H42 1.084480
C11 C14 1.392411
C12 C15 1.380675
C12 H43 1.085430
C13 C18 1.393850
C13 C17 1.391159
C14 H44 1.081925
C14 C16 1.391667
C15 C16 1.397431
C15 H45 1.083610
C17 C19 1.388398
C17 H46 1.083172
C18 H47 1.082800
C18 C20 1.385950
C19 C21 1.385736
C20 H48 1.082690
C20 C21 1.378319
C22 C23 1.508661
C22 H49 1.095350
C22 H50 1.095616
C23 H53 1.090534
C23 H52 1.090148
C23 H51 1.090625
C24 C25 1.389709
C24 C26 1.388003
C25 H54 1.082937
C25 C27 1.387830
C26 C28 1.387121
C26 H55 1.082928
C27 C29 1.388387
C27 H56 1.082493
C28 H57 1.082416
C28 C29 1.388211
C29 H58 1.081995

Solvation input

CPCM Dielectric -0.02527555Eh

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 -1510.06774309 Eh
Nuclear Repulsion 2995.08381507 Eh
Electronic Energy -4505.15155816 Eh
One Electron Energy -8020.61665733 Eh
Two Electron Energy 3515.46509917 Eh
Potential Energy -3013.97190135 Eh
Kinetic Energy 1503.90415826 Eh
Virial Ratio 2.00409839
Dispersion correction -0.034949406 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.91745 25.43375 -1.48370
y 6.89080 -5.92369 0.96712
z 6.84060 -6.87691 -0.03631
μ [Debye] 4.50264

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06774309 Eh
Final Single Point Energy -1510.1026925
CPCM Dielectric -0.02527555 Eh
Nuclear Repulsion 2995.08381507 Eh
Dispersion correction -0.034949406 Eh

Report data Creative Commons License
This HTML file Creative Commons License