GENERAL INFO

Title: Silafluofen_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404496
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 C7 1.883869
Si1 C9 1.884389
Si1 C8 1.882764
Si1 C5 1.900351
F2 C21 1.339338
O3 C16 1.344620
O3 C22 1.422625
O4 C24 1.365988
O4 C19 1.367430
C5 H30 1.096189
C5 C6 1.529637
C5 H31 1.095377
C6 C10 1.531968
C6 H33 1.093580
C6 H32 1.095069
C7 C11 1.399638
C7 C12 1.394639
C8 H35 1.092137
C8 H36 1.092285
C8 H34 1.092372
C9 H39 1.092410
C9 H38 1.091899
C9 H37 1.092480
C10 H40 1.092762
C10 H41 1.092572
C10 C13 1.503505
C11 H42 1.084396
C11 C14 1.382776
C12 H43 1.084811
C12 C15 1.390158
C13 C18 1.393179
C13 C17 1.392354
C14 C16 1.396089
C14 H44 1.083564
C15 C16 1.393557
C15 H45 1.081877
C17 H46 1.083131
C17 C19 1.384191
C18 C20 1.387662
C18 H47 1.083341
C19 C21 1.385696
C20 H48 1.082627
C20 C21 1.378975
C22 H50 1.094201
C22 H49 1.095448
C22 C23 1.507873
C23 H51 1.090628
C23 H52 1.090324
C23 H53 1.090334
C24 C25 1.388648
C24 C26 1.390990
C25 C27 1.389667
C25 H54 1.082144
C26 H55 1.083061
C26 C28 1.385125
C27 H56 1.082485
C27 C29 1.386126
C28 H57 1.082567
C28 C29 1.389752
C29 H58 1.081855

Solvation input

CPCM Dielectric -0.02266534Eh

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 -1510.06928760 Eh
Nuclear Repulsion 3001.43130427 Eh
Electronic Energy -4511.50059186 Eh
One Electron Energy -8033.55512435 Eh
Two Electron Energy 3522.05453249 Eh
Potential Energy -3013.98679536 Eh
Kinetic Energy 1503.91750776 Eh
Virial Ratio 2.00409050
Dispersion correction -0.035305251 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.12914 15.63300 -0.49613
y 22.32273 -21.85581 0.46692
z 8.36116 -7.94818 0.41298
μ [Debye] 2.02503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0692876 Eh
Final Single Point Energy -1510.10459285
CPCM Dielectric -0.02266534 Eh
Nuclear Repulsion 3001.43130427 Eh
Dispersion correction -0.035305251 Eh

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