GENERAL INFO

Title: Silafluofen_CONF334_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404562
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 1.882195
Si1 C9 1.882574
Si1 C7 1.883583
Si1 C5 1.891557
F2 C21 1.340255
O3 C22 1.423009
O3 C16 1.347013
O4 C24 1.369389
O4 C19 1.362681
C5 H30 1.094914
C5 C6 1.527729
C5 H31 1.096560
C6 H33 1.095158
C6 H32 1.094028
C6 C10 1.531787
C7 C12 1.395294
C7 C11 1.398027
C8 H34 1.091778
C8 H35 1.092108
C8 H36 1.092650
C9 H37 1.092215
C9 H38 1.092583
C9 H39 1.092216
C10 H41 1.093953
C10 H40 1.092734
C10 C13 1.502631
C11 H42 1.084307
C11 C14 1.384278
C12 C15 1.388952
C12 H43 1.085101
C13 C17 1.393116
C13 C18 1.390584
C14 H44 1.083628
C14 C16 1.395945
C15 C16 1.393668
C15 H45 1.081663
C17 C19 1.385128
C17 H46 1.084644
C18 H47 1.082851
C18 C20 1.388696
C19 C21 1.388265
C20 H48 1.082558
C20 C21 1.377644
C22 H49 1.090402
C22 C23 1.513193
C22 H50 1.094102
C23 H51 1.091125
C23 H52 1.089599
C23 H53 1.090491
C24 C25 1.390035
C24 C26 1.388733
C25 C27 1.388182
C25 H54 1.082450
C26 H55 1.082936
C26 C28 1.386988
C27 C29 1.387931
C27 H56 1.082241
C28 C29 1.388396
C28 H57 1.082440
C29 H58 1.081930

Solvation input

CPCM Dielectric -0.02449000Eh

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 -1510.06835146 Eh
Nuclear Repulsion 2915.39060233 Eh
Electronic Energy -4425.45895379 Eh
One Electron Energy -7861.03981893 Eh
Two Electron Energy 3435.58086515 Eh
Potential Energy -3013.97837863 Eh
Kinetic Energy 1503.91002717 Eh
Virial Ratio 2.00409488
Dispersion correction -0.032030897 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.53317 17.65081 -0.88236
y 28.18812 -27.13267 1.05546
z -3.49357 2.65874 -0.83484
μ [Debye] 4.09025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06835146 Eh
Final Single Point Energy -1510.10038235
CPCM Dielectric -0.02449 Eh
Nuclear Repulsion 2915.39060233 Eh
Dispersion correction -0.032030897 Eh

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