GENERAL INFO

Title: Silafluofen_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404540
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 1.882481
Si1 C9 1.882868
Si1 C8 1.883904
Si1 C5 1.904264
F2 C21 1.339926
O3 C16 1.345677
O3 C22 1.421764
O4 C19 1.363004
O4 C24 1.366328
C5 H30 1.095188
C5 C6 1.528585
C5 H31 1.096205
C6 H33 1.093245
C6 H32 1.094755
C6 C10 1.528468
C7 C12 1.395107
C7 C11 1.398627
C8 H36 1.092447
C8 H34 1.092153
C8 H35 1.092758
C9 H37 1.091797
C9 H39 1.092219
C9 H38 1.092722
C10 H41 1.093052
C10 H40 1.093163
C10 C13 1.501595
C11 H42 1.084194
C11 C14 1.383989
C12 H43 1.085301
C12 C15 1.388960
C13 C18 1.391370
C13 C17 1.393110
C14 H44 1.083692
C14 C16 1.396094
C15 H45 1.081560
C15 C16 1.394309
C17 H46 1.085401
C17 C19 1.386408
C18 C20 1.387606
C18 H47 1.083028
C19 C21 1.387622
C20 H48 1.082585
C20 C21 1.378117
C22 H50 1.094303
C22 C23 1.514040
C22 H49 1.090326
C23 H52 1.090102
C23 H51 1.090653
C23 H53 1.090922
C24 C25 1.389336
C24 C26 1.390315
C25 H54 1.082029
C25 C27 1.388901
C26 H55 1.083069
C26 C28 1.385673
C27 C29 1.387113
C27 H56 1.082536
C28 H57 1.082493
C28 C29 1.388790
C29 H58 1.081910

Solvation input

CPCM Dielectric -0.02395051Eh

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 -1510.06704126 Eh
Nuclear Repulsion 2976.32762673 Eh
Electronic Energy -4486.39466798 Eh
One Electron Energy -7983.25490492 Eh
Two Electron Energy 3496.86023694 Eh
Potential Energy -3013.97547059 Eh
Kinetic Energy 1503.90842934 Eh
Virial Ratio 2.00409507
Dispersion correction -0.034283274 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.27599 20.36482 -0.91116
y 27.53643 -26.79003 0.74640
z 7.00453 -6.54635 0.45819
μ [Debye] 3.21240

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06704126 Eh
Final Single Point Energy -1510.10132453
CPCM Dielectric -0.02395051 Eh
Nuclear Repulsion 2976.32762673 Eh
Dispersion correction -0.034283274 Eh

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