GENERAL INFO

Title: Silafluofen_CONF104_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407333
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 1.881792
Si1 C8 1.880256
Si1 C9 1.880498
Si1 C5 1.887818
F2 C21 1.341149
O3 C16 1.352242
O3 C22 1.426248
O4 C24 1.370483
O4 C19 1.366775
C5 H30 1.093990
C5 C6 1.531305
C5 H31 1.096465
C6 C10 1.532284
C6 H32 1.092351
C6 H33 1.095218
C7 C11 1.392790
C7 C12 1.400244
C8 H36 1.091752
C8 H34 1.091751
C8 H35 1.092129
C9 H39 1.092087
C9 H38 1.091652
C9 H37 1.091983
C10 H40 1.093152
C10 H41 1.092539
C10 C13 1.503922
C11 C14 1.390562
C11 H42 1.084139
C12 C15 1.382952
C12 H43 1.085055
C13 C18 1.390365
C13 C17 1.395514
C14 H44 1.081489
C14 C16 1.392091
C15 C16 1.396692
C15 H45 1.083438
C17 H46 1.084225
C17 C19 1.382956
C18 C20 1.389965
C18 H47 1.082593
C19 C21 1.389789
C20 H48 1.082381
C20 C21 1.375924
C22 C23 1.513853
C22 H49 1.093628
C22 H50 1.089459
C23 H53 1.089999
C23 H51 1.090605
C23 H52 1.089908
C24 C25 1.388732
C24 C26 1.388042
C25 H54 1.082788
C25 C27 1.386269
C26 H55 1.082916
C26 C28 1.388897
C27 C29 1.389126
C27 H56 1.082073
C28 H57 1.082139
C28 C29 1.387654
C29 H58 1.081649

Solvation input

CPCM Dielectric -0.02874988Eh

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 -1510.05189797 Eh
Nuclear Repulsion 3000.84843631 Eh
Electronic Energy -4510.90033428 Eh
One Electron Energy -8033.41710336 Eh
Two Electron Energy 3522.51676908 Eh
Potential Energy -3013.97546505 Eh
Kinetic Energy 1503.92356708 Eh
Virial Ratio 2.00407490
Dispersion correction -0.034736202 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.06703 17.67845 -0.38858
y 2.71055 -3.64626 -0.93571
z 20.53823 -19.39067 1.14756
μ [Debye] 3.89106

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05189797 Eh
Final Single Point Energy -1510.08663417
CPCM Dielectric -0.02874988 Eh
Nuclear Repulsion 3000.84843631 Eh
Dispersion correction -0.034736202 Eh

Report data Creative Commons License
This HTML file Creative Commons License