GENERAL INFO

Title: Silafluofen_CONF269_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463817
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 C8 1.883090
Si1 C5 1.885651
Si1 C9 1.880126
Si1 C7 1.885032
F2 C21 1.341406
O3 C16 1.352629
O3 C22 1.425152
O4 C19 1.365633
O4 C24 1.375175
C5 H30 1.095842
C5 H31 1.094950
C5 C6 1.530938
C6 H32 1.095487
C6 H33 1.093051
C6 C10 1.537009
C7 C12 1.395567
C7 C11 1.398480
C8 H35 1.091823
C8 H36 1.092132
C8 H34 1.092882
C9 H37 1.091802
C9 H38 1.091835
C9 H39 1.092247
C10 H41 1.092410
C10 H40 1.092654
C10 C13 1.502518
C11 H42 1.084115
C11 C14 1.384503
C12 H43 1.085209
C12 C15 1.388730
C13 C17 1.391766
C13 C18 1.393035
C14 C16 1.395271
C14 H44 1.083336
C15 C16 1.393173
C15 H45 1.081757
C17 C19 1.387766
C17 H46 1.083544
C18 H47 1.082811
C18 C20 1.386463
C19 C21 1.386494
C20 H48 1.082447
C20 C21 1.378741
C22 H49 1.093524
C22 C23 1.513227
C22 H50 1.089612
C23 H51 1.090566
C23 H53 1.090327
C23 H52 1.090151
C24 C25 1.389653
C24 C26 1.386966
C25 H54 1.082677
C25 C27 1.387332
C26 C28 1.387965
C26 H55 1.082448
C27 H56 1.082622
C27 C29 1.388925
C28 H57 1.082034
C28 C29 1.388053
C29 H58 1.081644

Solvation input

CPCM Dielectric -0.02873034Eh

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 -1510.05092637 Eh
Nuclear Repulsion 2973.76060452 Eh
Electronic Energy -4483.81153089 Eh
One Electron Energy -7977.18355173 Eh
Two Electron Energy 3493.37202084 Eh
Potential Energy -3013.95695695 Eh
Kinetic Energy 1503.90603058 Eh
Virial Ratio 2.00408596
Dispersion correction -0.034727196 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.18404 22.48402 -0.70002
y 8.77582 -8.57150 0.20433
z 1.29140 -2.13688 -0.84547
μ [Debye] 2.83795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05092637 Eh
Final Single Point Energy -1510.08565357
CPCM Dielectric -0.02873034 Eh
Nuclear Repulsion 2973.76060452 Eh
Dispersion correction -0.034727196 Eh

Report data Creative Commons License
This HTML file Creative Commons License