GENERAL INFO

Title: Silafluofen_CONF271_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404402
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 C9 1.882739
Si1 C8 1.882333
Si1 C7 1.884473
Si1 C5 1.889694
F2 C21 1.341123
O3 C16 1.352420
O3 C22 1.424247
O4 C19 1.367361
O4 C24 1.372948
C5 C6 1.536881
C5 H30 1.093837
C5 H31 1.095514
C6 H33 1.095312
C6 H32 1.091814
C6 C10 1.535849
C7 C12 1.399890
C7 C11 1.395046
C8 H34 1.091544
C8 H35 1.091759
C8 H36 1.092143
C9 H39 1.091392
C9 H37 1.092853
C9 H38 1.091973
C10 H41 1.092321
C10 C13 1.502179
C10 H40 1.092579
C11 H42 1.084149
C11 C14 1.389941
C12 H43 1.084300
C12 C15 1.383240
C13 C18 1.394185
C13 C17 1.390829
C14 H44 1.081429
C14 C16 1.392310
C15 C16 1.395746
C15 H45 1.083408
C17 C19 1.388474
C17 H46 1.083723
C18 H47 1.083017
C18 C20 1.385032
C19 C21 1.385024
C20 H48 1.082373
C20 C21 1.378986
C22 H49 1.093683
C22 C23 1.514202
C22 H50 1.089691
C23 H52 1.090277
C23 H53 1.090509
C23 H51 1.090026
C24 C26 1.388332
C24 C25 1.389397
C25 C27 1.387885
C25 H54 1.082464
C26 C28 1.387213
C26 H55 1.082655
C27 H56 1.082539
C27 C29 1.388246
C28 H57 1.082123
C28 C29 1.388460
C29 H58 1.081679

Solvation input

CPCM Dielectric -0.03036586Eh

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 -1510.05008796 Eh
Nuclear Repulsion 3032.51010668 Eh
Electronic Energy -4542.56019464 Eh
One Electron Energy -8095.65997500 Eh
Two Electron Energy 3553.09978035 Eh
Potential Energy -3013.95264443 Eh
Kinetic Energy 1503.90255647 Eh
Virial Ratio 2.00408772
Dispersion correction -0.036774616 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.85942 24.92997 -1.92945
y 7.15922 -7.43378 -0.27456
z 3.60022 -3.29612 0.30410
μ [Debye] 5.01361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05008796 Eh
Final Single Point Energy -1510.08686258
CPCM Dielectric -0.03036586 Eh
Nuclear Repulsion 3032.51010668 Eh
Dispersion correction -0.036774616 Eh

Report data Creative Commons License
This HTML file Creative Commons License