GENERAL INFO

Title: Silafluofen_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444568
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 1.897051
Si1 C9 1.883791
Si1 C8 1.882854
Si1 C7 1.882780
F2 C21 1.339865
O3 C22 1.421304
O3 C16 1.345224
O4 C24 1.368157
O4 C19 1.364429
C5 H31 1.095593
C5 C6 1.529714
C5 H30 1.096804
C6 H33 1.093974
C6 H32 1.095046
C6 C10 1.533603
C7 C12 1.393870
C7 C11 1.400810
C8 H35 1.092102
C8 H36 1.092709
C8 H34 1.092004
C9 H39 1.091982
C9 H37 1.092617
C9 H38 1.092507
C10 H40 1.091974
C10 H41 1.092613
C10 C13 1.502408
C11 C14 1.382718
C11 H42 1.085015
C12 H43 1.084463
C12 C15 1.390124
C13 C18 1.393660
C13 C17 1.390782
C14 H44 1.083349
C14 C16 1.396245
C15 H45 1.081799
C15 C16 1.392453
C17 H46 1.084170
C17 C19 1.386779
C18 H47 1.083212
C18 C20 1.386626
C19 C21 1.384963
C20 H48 1.082620
C20 C21 1.379554
C22 C23 1.508486
C22 H49 1.095295
C22 H50 1.095350
C23 H51 1.090570
C23 H53 1.090520
C23 H52 1.090110
C24 C26 1.388140
C24 C25 1.389810
C25 C27 1.388282
C25 H54 1.082853
C26 H55 1.082959
C26 C28 1.386713
C27 C29 1.388050
C27 H56 1.082549
C28 C29 1.388545
C28 H57 1.082505
C29 H58 1.081978

Solvation input

CPCM Dielectric -0.02235564Eh

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 -1510.06913582 Eh
Nuclear Repulsion 2991.42960231 Eh
Electronic Energy -4501.49873812 Eh
One Electron Energy -8013.19418656 Eh
Two Electron Energy 3511.69544843 Eh
Potential Energy -3013.98746760 Eh
Kinetic Energy 1503.91833178 Eh
Virial Ratio 2.00408985
Dispersion correction -0.034813744 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.97174 16.58979 -1.38195
y 25.39754 -24.61350 0.78404
z 7.70922 -6.84777 0.86145
μ [Debye] 4.59396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06913582 Eh
Final Single Point Energy -1510.10394956
CPCM Dielectric -0.02235564 Eh
Nuclear Repulsion 2991.42960231 Eh
Dispersion correction -0.034813744 Eh

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