GENERAL INFO

Title: Silafluofen_CONF348_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404555
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 C8 1.881239
Si1 C7 1.882437
Si1 C9 1.883506
Si1 C5 1.888200
F2 C21 1.339861
O3 C22 1.422438
O3 C16 1.347595
O4 C24 1.369996
O4 C19 1.363812
C5 H31 1.095017
C5 C6 1.525933
C5 H30 1.096580
C6 C10 1.536623
C6 H32 1.094028
C6 H33 1.094639
C7 C12 1.398177
C7 C11 1.395551
C8 H36 1.092033
C8 H34 1.091984
C8 H35 1.092465
C9 H38 1.092413
C9 H37 1.092213
C9 H39 1.092557
C10 H41 1.093349
C10 C13 1.501649
C10 H40 1.092641
C11 H42 1.085107
C11 C14 1.388555
C12 H43 1.084228
C12 C15 1.384605
C13 C17 1.392005
C13 C18 1.392736
C14 H44 1.081672
C14 C16 1.394028
C15 H45 1.083695
C15 C16 1.395853
C17 H46 1.083907
C17 C19 1.386539
C18 H47 1.083109
C18 C20 1.387145
C19 C21 1.386297
C20 H48 1.082653
C20 C21 1.378906
C22 H50 1.090243
C22 C23 1.513774
C22 H49 1.094181
C23 H51 1.090980
C23 H52 1.090293
C23 H53 1.090643
C24 C26 1.388200
C24 C25 1.390100
C25 C27 1.388064
C25 H54 1.082797
C26 C28 1.387584
C26 H55 1.082914
C27 C29 1.388220
C27 H56 1.082967
C28 C29 1.388378
C28 H57 1.082533
C29 H58 1.082393

Solvation input

CPCM Dielectric -0.02405151Eh

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 -1510.06891775 Eh
Nuclear Repulsion 2900.44239274 Eh
Electronic Energy -4410.51131049 Eh
One Electron Energy -7830.95059435 Eh
Two Electron Energy 3420.43928386 Eh
Potential Energy -3013.97861583 Eh
Kinetic Energy 1503.90969807 Eh
Virial Ratio 2.00409547
Dispersion correction -0.032373378 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.45374 14.70191 -0.75183
y 33.64429 -32.30825 1.33604
z -4.18759 3.21569 -0.97190
μ [Debye] 4.61379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06891775 Eh
Final Single Point Energy -1510.10129113
CPCM Dielectric -0.02405151 Eh
Nuclear Repulsion 2900.44239274 Eh
Dispersion correction -0.032373378 Eh

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