GENERAL INFO

Title: Silafluofen_CONF549_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407399
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 C5 1.889928
Si1 C9 1.884986
Si1 C8 1.882265
Si1 C7 1.882560
F2 C21 1.339671
O3 C16 1.347499
O3 C22 1.422226
O4 C24 1.367611
O4 C19 1.367285
C5 H31 1.095683
C5 H30 1.096203
C5 C6 1.526691
C6 C10 1.532231
C6 H32 1.093743
C6 H33 1.093647
C7 C12 1.392746
C7 C11 1.400437
C8 H35 1.092500
C8 H34 1.091971
C8 H36 1.091800
C9 H37 1.091939
C9 H39 1.092208
C9 H38 1.092850
C10 C13 1.506244
C10 H40 1.094645
C10 H41 1.092912
C11 H42 1.084722
C11 C14 1.382298
C12 H43 1.084255
C12 C15 1.390571
C13 C18 1.392037
C13 C17 1.393607
C14 C16 1.397089
C14 H44 1.083989
C15 C16 1.392452
C15 H45 1.081709
C17 H46 1.084310
C17 C19 1.383293
C18 C20 1.389482
C18 H47 1.083079
C19 C21 1.386236
C20 H48 1.082676
C20 C21 1.377642
C22 H49 1.094201
C22 H50 1.090317
C22 C23 1.513450
C23 H51 1.090929
C23 H52 1.090286
C23 H53 1.090532
C24 C26 1.390664
C24 C25 1.389341
C25 C27 1.389646
C25 H54 1.082322
C26 H55 1.083133
C26 C28 1.385874
C27 C29 1.385956
C27 H56 1.082580
C28 H57 1.082434
C28 C29 1.389756
C29 H58 1.081933

Solvation input

CPCM Dielectric -0.02351007Eh

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 -1510.06854004 Eh
Nuclear Repulsion 2920.91938548 Eh
Electronic Energy -4430.98792552 Eh
One Electron Energy -7872.23580640 Eh
Two Electron Energy 3441.24788088 Eh
Potential Energy -3013.97416438 Eh
Kinetic Energy 1503.90562434 Eh
Virial Ratio 2.00409794
Dispersion correction -0.032412685 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.82416 16.56013 -1.26403
y 29.61044 -28.42053 1.18991
z 14.14958 -13.23116 0.91841
μ [Debye] 4.99199

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06854004 Eh
Final Single Point Energy -1510.10095272
CPCM Dielectric -0.02351007 Eh
Nuclear Repulsion 2920.91938548 Eh
Dispersion correction -0.032412685 Eh

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