GENERAL INFO

Title: Silafluofen_CONF244_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463622
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.882994
Si1 C8 1.883108
Si1 C9 1.880772
Si1 C5 1.887564
F2 C21 1.340519
O3 C16 1.345975
O3 C22 1.421083
O4 C24 1.366807
O4 C19 1.364057
C5 H31 1.094168
C5 H30 1.096058
C5 C6 1.534619
C6 C10 1.533740
C6 H33 1.092440
C6 H32 1.095790
C7 C12 1.401473
C7 C11 1.392699
C8 H36 1.092447
C8 H34 1.092067
C8 H35 1.092543
C9 H38 1.092021
C9 H37 1.092079
C9 H39 1.092549
C10 C13 1.503596
C10 H41 1.093213
C10 H40 1.092791
C11 C14 1.391828
C11 H42 1.084371
C12 H43 1.085139
C12 C15 1.381429
C13 C18 1.390358
C13 C17 1.395243
C14 H44 1.081906
C14 C16 1.391663
C15 H45 1.083542
C15 C16 1.397213
C17 H46 1.084364
C17 C19 1.382185
C18 C20 1.390388
C18 H47 1.082856
C19 C21 1.389675
C20 C21 1.375261
C20 H48 1.082584
C22 H50 1.095487
C22 H49 1.095453
C22 C23 1.508613
C23 H51 1.090602
C23 H53 1.090539
C23 H52 1.090177
C24 C25 1.389556
C24 C26 1.388671
C25 C27 1.385085
C25 H54 1.082473
C26 C28 1.388907
C26 H55 1.082695
C27 C29 1.389094
C27 H56 1.082532
C28 H57 1.082477
C28 C29 1.386781
C29 H58 1.081887

Solvation input

CPCM Dielectric -0.02556694Eh

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 -1510.07020785 Eh
Nuclear Repulsion 3006.64045839 Eh
Electronic Energy -4516.71066624 Eh
One Electron Energy -8044.82102601 Eh
Two Electron Energy 3528.11035977 Eh
Potential Energy -3013.98395334 Eh
Kinetic Energy 1503.91374549 Eh
Virial Ratio 2.00409363
Dispersion correction -0.034505295 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.36119 18.72009 -0.64110
y 13.82903 -13.70378 0.12525
z -1.36147 0.50824 -0.85323
μ [Debye] 2.73135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07020785 Eh
Final Single Point Energy -1510.10471315
CPCM Dielectric -0.02556694 Eh
Nuclear Repulsion 3006.64045839 Eh
Dispersion correction -0.034505295 Eh

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