GENERAL INFO

Title: Silafluofen_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444744
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 C9 1.882675
Si1 C8 1.884788
Si1 C7 1.881704
Si1 C5 1.897585
F2 C21 1.339985
O3 C22 1.422726
O3 C16 1.346725
O4 C24 1.365372
O4 C19 1.366286
C5 C6 1.529612
C5 H30 1.095924
C5 H31 1.096316
C6 H32 1.093680
C6 H33 1.094904
C6 C10 1.532360
C7 C12 1.393907
C7 C11 1.399166
C8 H36 1.092024
C8 H35 1.092298
C8 H34 1.092467
C9 H37 1.092570
C9 H39 1.092039
C9 H38 1.092304
C10 H41 1.092167
C10 H40 1.093198
C10 C13 1.503899
C11 C14 1.383126
C11 H42 1.084526
C12 C15 1.389596
C12 H43 1.084330
C13 C18 1.394848
C13 C17 1.390960
C14 H44 1.083669
C14 C16 1.396955
C15 H45 1.081663
C15 C16 1.393414
C17 C19 1.388298
C17 H46 1.084774
C18 C20 1.385377
C18 H47 1.083393
C19 C21 1.383985
C20 H48 1.082544
C20 C21 1.380276
C22 C23 1.513579
C22 H50 1.093808
C22 H49 1.090461
C23 H53 1.089943
C23 H51 1.091004
C23 H52 1.090686
C24 C26 1.388628
C24 C25 1.390686
C25 H54 1.082971
C25 C27 1.385142
C26 C28 1.389623
C26 H55 1.082361
C27 H56 1.082589
C27 C29 1.389915
C28 C29 1.386749
C28 H57 1.082616
C29 H58 1.081991

Solvation input

CPCM Dielectric -0.02208302Eh

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 -1510.06756535 Eh
Nuclear Repulsion 3020.87215632 Eh
Electronic Energy -4530.93972168 Eh
One Electron Energy -8071.83729334 Eh
Two Electron Energy 3540.89757166 Eh
Potential Energy -3013.97129351 Eh
Kinetic Energy 1503.90372816 Eh
Virial Ratio 2.00409856
Dispersion correction -0.036197188 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.25425 16.60137 -0.65288
y 25.17490 -24.67838 0.49652
z 6.35538 -5.74698 0.60839
μ [Debye] 2.59577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06756535 Eh
Final Single Point Energy -1510.10376254
CPCM Dielectric -0.02208302 Eh
Nuclear Repulsion 3020.87215632 Eh
Dispersion correction -0.036197188 Eh

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