GENERAL INFO

Title: Silafluofen_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404605
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 C9 1.882449
Si1 C7 1.885323
Si1 C8 1.884435
Si1 C5 1.889185
F2 C21 1.341081
O3 C22 1.421408
O3 C16 1.345094
O4 C19 1.358060
O4 C24 1.365525
C5 H31 1.094413
C5 H30 1.095653
C5 C6 1.533166
C6 C10 1.535923
C6 H33 1.092715
C6 H32 1.095937
C7 C12 1.393821
C7 C11 1.401732
C8 H35 1.092356
C8 H36 1.092235
C8 H34 1.092529
C9 H39 1.092111
C9 H38 1.092596
C9 H37 1.091830
C10 H41 1.093105
C10 C13 1.503541
C10 H40 1.092850
C11 H42 1.084893
C11 C14 1.381613
C12 H43 1.084530
C12 C15 1.391223
C13 C17 1.395568
C13 C18 1.389326
C14 H44 1.083576
C14 C16 1.396066
C15 H45 1.081925
C15 C16 1.391997
C17 H46 1.083022
C17 C19 1.385080
C18 C20 1.390280
C18 H47 1.082638
C19 C21 1.391498
C20 H48 1.082704
C20 C21 1.374789
C22 C23 1.508081
C22 H49 1.095461
C22 H50 1.094819
C23 H51 1.090157
C23 H52 1.090630
C23 H53 1.090689
C24 C26 1.391275
C24 C25 1.388846
C25 H54 1.081037
C25 C27 1.389075
C26 H55 1.083014
C26 C28 1.385286
C27 C29 1.386484
C27 H56 1.082479
C28 C29 1.389201
C28 H57 1.082408
C29 H58 1.081967

Solvation input

CPCM Dielectric -0.02256696Eh

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 -1510.06768918 Eh
Nuclear Repulsion 3057.96421570 Eh
Electronic Energy -4568.03190488 Eh
One Electron Energy -8146.57915444 Eh
Two Electron Energy 3578.54724956 Eh
Potential Energy -3013.97447074 Eh
Kinetic Energy 1503.90678156 Eh
Virial Ratio 2.00409660
Dispersion correction -0.037304093 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.13222 15.44607 -0.68615
y 20.82584 -19.82048 1.00536
z -7.36344 6.19623 -1.16721
μ [Debye] 4.28648

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06768918 Eh
Final Single Point Energy -1510.10499327
CPCM Dielectric -0.02256696 Eh
Nuclear Repulsion 3057.9642157 Eh
Dispersion correction -0.037304093 Eh

Report data Creative Commons License
This HTML file Creative Commons License