GENERAL INFO

Title: Silafluofen_CONF761_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404459
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 1.882529
Si1 C9 1.883386
Si1 C8 1.882307
Si1 C5 1.890128
F2 C21 1.340428
O3 C16 1.346150
O3 C22 1.421697
O4 C19 1.362718
O4 C24 1.368092
C5 C6 1.527153
C5 H30 1.096382
C5 H31 1.096054
C6 H33 1.093375
C6 H32 1.095107
C6 C10 1.534678
C7 C12 1.398721
C7 C11 1.395052
C8 H35 1.091925
C8 H36 1.091982
C8 H34 1.092725
C9 H38 1.092846
C9 H39 1.092018
C9 H37 1.092390
C10 H41 1.092921
C10 H40 1.093113
C10 C13 1.501876
C11 C14 1.389575
C11 H42 1.085372
C12 H43 1.084089
C12 C15 1.383550
C13 C18 1.393759
C13 C17 1.390643
C14 H44 1.081863
C14 C16 1.393953
C15 C16 1.395495
C15 H45 1.083598
C17 H46 1.084095
C17 C19 1.387932
C18 H47 1.083240
C18 C20 1.386397
C19 C21 1.385595
C20 H48 1.082627
C20 C21 1.379576
C22 H50 1.095299
C22 H49 1.095294
C22 C23 1.508436
C23 H51 1.090514
C23 H53 1.090185
C23 H52 1.090532
C24 C25 1.388285
C24 C26 1.389759
C25 H54 1.082912
C25 C27 1.386769
C26 C28 1.388036
C26 H55 1.082784
C27 H56 1.082420
C27 C29 1.388386
C28 H57 1.082560
C28 C29 1.387981
C29 H58 1.081943

Solvation input

CPCM Dielectric -0.02410876Eh

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 -1510.07139081 Eh
Nuclear Repulsion 2743.79517043 Eh
Electronic Energy -4253.86656124 Eh
One Electron Energy -7517.38677837 Eh
Two Electron Energy 3263.52021712 Eh
Potential Energy -3013.97906585 Eh
Kinetic Energy 1503.90767504 Eh
Virial Ratio 2.00409847
Dispersion correction -0.027942849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.10573 -2.14736 0.95837
y 34.89935 -33.63569 1.26366
z 21.50151 -20.37992 1.12160
μ [Debye] 4.93743

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07139081 Eh
Final Single Point Energy -1510.09933366
CPCM Dielectric -0.02410876 Eh
Nuclear Repulsion 2743.79517043 Eh
Dispersion correction -0.027942849 Eh

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