GENERAL INFO

Title: Silafluofen_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404518
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 1.883777
Si1 C9 1.884174
Si1 C8 1.882058
Si1 C5 1.899931
F2 C21 1.339452
O3 C16 1.345083
O3 C22 1.422340
O4 C19 1.367373
O4 C24 1.366152
C5 H31 1.095570
C5 H30 1.096405
C5 C6 1.529947
C6 C10 1.533000
C6 H33 1.093715
C6 H32 1.095196
C7 C11 1.399607
C7 C12 1.394820
C8 H35 1.092047
C8 H36 1.092126
C8 H34 1.092502
C9 H38 1.092470
C9 H37 1.091858
C9 H39 1.092489
C10 H40 1.092550
C10 C13 1.502718
C10 H41 1.092744
C11 H42 1.084352
C11 C14 1.382731
C12 H43 1.084914
C12 C15 1.390736
C13 C18 1.392748
C13 C17 1.392024
C14 C16 1.396383
C14 H44 1.083600
C15 C16 1.393825
C15 H45 1.081863
C17 H46 1.082425
C17 C19 1.383572
C18 H47 1.083350
C18 C20 1.387551
C19 C21 1.386327
C20 H48 1.082622
C20 C21 1.378769
C22 H50 1.094719
C22 H49 1.095367
C22 C23 1.508237
C23 H52 1.090814
C23 H53 1.090361
C23 H51 1.090127
C24 C26 1.390575
C24 C25 1.388587
C25 C27 1.389791
C25 H54 1.082593
C26 C28 1.385662
C26 H55 1.082999
C27 H56 1.082552
C27 C29 1.386764
C28 H57 1.082487
C28 C29 1.389568
C29 H58 1.082012

Solvation input

CPCM Dielectric -0.02164341Eh

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 -1510.06997340 Eh
Nuclear Repulsion 2996.26814820 Eh
Electronic Energy -4506.33812160 Eh
One Electron Energy -8023.05163298 Eh
Two Electron Energy 3516.71351138 Eh
Potential Energy -3013.98046936 Eh
Kinetic Energy 1503.91049596 Eh
Virial Ratio 2.00409564
Dispersion correction -0.035028624 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.56950 15.28874 -0.28076
y 17.34950 -17.35766 -0.00815
z 10.97276 -10.59784 0.37492
μ [Debye] 1.19073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0699734 Eh
Final Single Point Energy -1510.10500203
CPCM Dielectric -0.02164341 Eh
Nuclear Repulsion 2996.2681482 Eh
Dispersion correction -0.035028624 Eh

Report data Creative Commons License
This HTML file Creative Commons License