GENERAL INFO

Title: Silafluofen_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415458
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 1.896919
Si1 C7 1.884839
Si1 C9 1.884832
Si1 C8 1.882837
F2 C21 1.339859
O3 C22 1.421994
O3 C16 1.346599
O4 C19 1.363941
O4 C24 1.366034
C5 H31 1.095739
C5 H30 1.096318
C5 C6 1.529565
C6 H32 1.094971
C6 C10 1.531971
C6 H33 1.093577
C7 C11 1.393333
C7 C12 1.400939
C8 H36 1.091972
C8 H34 1.092097
C8 H35 1.092625
C9 H38 1.092470
C9 H37 1.092121
C9 H39 1.092477
C10 H40 1.092613
C10 H41 1.092863
C10 C13 1.503821
C11 H42 1.084157
C11 C14 1.391088
C12 H43 1.085106
C12 C15 1.382457
C13 C17 1.390496
C13 C18 1.394521
C14 C16 1.392435
C14 H44 1.081784
C15 H45 1.083366
C15 C16 1.397571
C17 H46 1.084028
C17 C19 1.388144
C18 C20 1.385891
C18 H47 1.083338
C19 C21 1.384536
C20 H48 1.082597
C20 C21 1.379798
C22 C23 1.513787
C22 H49 1.094081
C22 H50 1.090510
C23 H52 1.091037
C23 H51 1.090144
C23 H53 1.090267
C24 C25 1.389469
C24 C26 1.388969
C25 H54 1.082961
C25 C27 1.386104
C26 C28 1.388502
C26 H55 1.082403
C27 H56 1.082492
C27 C29 1.388464
C28 H57 1.082321
C28 C29 1.387284
C29 H58 1.081902

Solvation input

CPCM Dielectric -0.02405019Eh

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 -1510.06701833 Eh
Nuclear Repulsion 2985.44258235 Eh
Electronic Energy -4495.50960068 Eh
One Electron Energy -8001.56056818 Eh
Two Electron Energy 3506.05096749 Eh
Potential Energy -3013.97536914 Eh
Kinetic Energy 1503.90835081 Eh
Virial Ratio 2.00409511
Dispersion correction -0.034749553 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.39136 15.93412 -0.45724
y 22.54056 -21.78076 0.75980
z 19.02208 -17.09677 1.92530
μ [Debye] 5.38787

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06701833 Eh
Final Single Point Energy -1510.10176788
CPCM Dielectric -0.02405019 Eh
Nuclear Repulsion 2985.44258235 Eh
Dispersion correction -0.034749553 Eh

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