GENERAL INFO

Title: Silafluofen_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404490
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 1.883634
Si1 C7 1.885328
Si1 C9 1.882621
Si1 C5 1.909544
F2 C21 1.341071
O3 C16 1.344262
O3 C22 1.421224
O4 C19 1.364865
O4 C24 1.369291
C5 H31 1.096191
C5 C6 1.528608
C5 H30 1.094940
C6 H33 1.093013
C6 H32 1.094444
C6 C10 1.529612
C7 C12 1.399877
C7 C11 1.394773
C8 H35 1.092531
C8 H36 1.091890
C8 H34 1.092805
C9 H37 1.092236
C9 H39 1.092046
C9 H38 1.092763
C10 H41 1.094107
C10 H40 1.092795
C10 C13 1.503629
C11 C14 1.391017
C11 H42 1.085033
C12 H43 1.084187
C12 C15 1.382547
C13 C17 1.395157
C13 C18 1.389395
C14 H44 1.081891
C14 C16 1.393469
C15 C16 1.395864
C15 H45 1.083588
C17 H46 1.083776
C17 C19 1.381759
C18 H47 1.082926
C18 C20 1.390557
C19 C21 1.390661
C20 C21 1.376183
C20 H48 1.082678
C22 C23 1.508080
C22 H50 1.095380
C22 H49 1.095334
C23 H51 1.090820
C23 H52 1.090107
C23 H53 1.090259
C24 C25 1.388540
C24 C26 1.387759
C25 C27 1.386347
C25 H54 1.082945
C26 C28 1.388858
C26 H55 1.083207
C27 H56 1.082441
C27 C29 1.388882
C28 H57 1.082404
C28 C29 1.387706
C29 H58 1.082026

Solvation input

CPCM Dielectric -0.02192893Eh

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 -1510.06869756 Eh
Nuclear Repulsion 2981.25425631 Eh
Electronic Energy -4491.32295388 Eh
One Electron Energy -7993.22116182 Eh
Two Electron Energy 3501.89820794 Eh
Potential Energy -3013.97840383 Eh
Kinetic Energy 1503.90970627 Eh
Virial Ratio 2.00409532
Dispersion correction -0.034834219 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.52991 20.00760 -0.52231
y 19.30534 -19.11006 0.19528
z 7.04490 -6.82284 0.22206
μ [Debye] 1.52561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06869756 Eh
Final Single Point Energy -1510.10353178
CPCM Dielectric -0.02192893 Eh
Nuclear Repulsion 2981.25425631 Eh
Dispersion correction -0.034834219 Eh

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