GENERAL INFO

Title: Silafluofen_CONF102_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404441
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 1.886991
Si1 C9 1.880510
Si1 C8 1.883460
Si1 C5 1.892308
F2 C21 1.341565
O3 C16 1.351051
O3 C22 1.424453
O4 C19 1.369439
O4 C24 1.375295
C5 H30 1.094491
C5 H31 1.095214
C5 C6 1.532913
C6 H33 1.094136
C6 H32 1.092468
C6 C10 1.534369
C7 C11 1.396254
C7 C12 1.398730
C8 H36 1.091927
C8 H34 1.091819
C8 H35 1.092198
C9 H39 1.091714
C9 H38 1.092141
C9 H37 1.091757
C10 C13 1.502634
C10 H41 1.092619
C10 H40 1.092504
C11 H42 1.084032
C11 C14 1.389847
C12 C15 1.383997
C12 H43 1.083961
C13 C18 1.393460
C13 C17 1.392429
C14 C16 1.393309
C14 H44 1.081868
C15 C16 1.395756
C15 H45 1.083280
C17 H46 1.083585
C17 C19 1.385479
C18 H47 1.082903
C18 C20 1.387229
C19 C21 1.386941
C20 C21 1.378023
C20 H48 1.082557
C22 H50 1.089968
C22 C23 1.512057
C22 H49 1.093523
C23 H52 1.090336
C23 H53 1.090644
C23 H51 1.089366
C24 C26 1.388439
C24 C25 1.388623
C25 H54 1.083492
C25 C27 1.389482
C26 H55 1.082638
C26 C28 1.386428
C27 C29 1.387564
C27 H56 1.082466
C28 H57 1.082069
C28 C29 1.389283
C29 H58 1.081675

Solvation input

CPCM Dielectric -0.02626349Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05076338 Eh
Nuclear Repulsion 3033.44238169 Eh
Electronic Energy -4543.49314507 Eh
One Electron Energy -8097.38216297 Eh
Two Electron Energy 3553.88901791 Eh
Potential Energy -3013.95389355 Eh
Kinetic Energy 1503.90313016 Eh
Virial Ratio 2.00408779
Dispersion correction -0.036596946 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.25910 19.34845 -0.91065
y 12.10569 -12.48067 -0.37499
z 3.75117 -2.98617 0.76500
μ [Debye] 3.16975

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05076338 Eh
Final Single Point Energy -1510.08736033
CPCM Dielectric -0.02626349 Eh
Nuclear Repulsion 3033.44238169 Eh
Dispersion correction -0.036596946 Eh

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