GENERAL INFO

Title: Silafluofen_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463690
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.882700
Si1 C9 1.883306
Si1 C8 1.884360
Si1 C5 1.904419
F2 C21 1.339948
O3 C16 1.345778
O3 C22 1.422048
O4 C24 1.367559
O4 C19 1.363819
C5 H30 1.095220
C5 C6 1.528908
C5 H31 1.096164
C6 H33 1.093201
C6 H32 1.094680
C6 C10 1.528417
C7 C12 1.395353
C7 C11 1.398439
C8 H36 1.092377
C8 H34 1.092206
C8 H35 1.092745
C9 H38 1.092337
C9 H37 1.092737
C9 H39 1.091625
C10 H41 1.093050
C10 H40 1.093067
C10 C13 1.501538
C11 H42 1.084234
C11 C14 1.384770
C12 H43 1.085367
C12 C15 1.388661
C13 C18 1.391570
C13 C17 1.392340
C14 H44 1.084020
C14 C16 1.396098
C15 C16 1.394256
C15 H45 1.081571
C17 H46 1.085443
C17 C19 1.385638
C18 C20 1.387954
C18 H47 1.083013
C19 C21 1.386702
C20 H48 1.082581
C20 C21 1.378662
C22 H50 1.094177
C22 H49 1.090515
C22 C23 1.513866
C23 H51 1.090077
C23 H53 1.090582
C23 H52 1.090945
C24 C26 1.389279
C24 C25 1.389769
C25 C27 1.388282
C25 H54 1.082142
C26 H55 1.083078
C26 C28 1.386271
C27 C29 1.387632
C27 H56 1.082490
C28 C29 1.388759
C28 H57 1.082473
C29 H58 1.082011

Solvation input

CPCM Dielectric -0.02375730Eh

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 -1510.06733451 Eh
Nuclear Repulsion 2974.18196065 Eh
Electronic Energy -4484.24929516 Eh
One Electron Energy -7978.96517663 Eh
Two Electron Energy 3494.71588148 Eh
Potential Energy -3013.97614645 Eh
Kinetic Energy 1503.90881194 Eh
Virial Ratio 2.00409501
Dispersion correction -0.034058716 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.46224 20.47897 -0.98328
y 27.23640 -26.54044 0.69597
z 6.95424 -6.50609 0.44815
μ [Debye] 3.26702

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06733451 Eh
Final Single Point Energy -1510.10139323
CPCM Dielectric -0.0237573 Eh
Nuclear Repulsion 2974.18196065 Eh
Dispersion correction -0.034058716 Eh

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