GENERAL INFO

Title: Silafluofen_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407313
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 C8 1.883465
Si1 C7 1.883207
Si1 C9 1.882179
Si1 C5 1.898262
F2 C21 1.340374
O3 C16 1.350074
O3 C22 1.423708
O4 C24 1.371261
O4 C19 1.370443
C5 H30 1.096031
C5 C6 1.529631
C5 H31 1.095912
C6 H32 1.093331
C6 H33 1.094671
C6 C10 1.532012
C7 C12 1.393462
C7 C11 1.399921
C8 H34 1.091520
C8 H35 1.092023
C8 H36 1.092194
C9 H37 1.091804
C9 H39 1.092022
C9 H38 1.091916
C10 H41 1.092252
C10 H40 1.092770
C10 C13 1.503052
C11 H42 1.084265
C11 C14 1.382613
C12 H43 1.084282
C12 C15 1.390687
C13 C18 1.395242
C13 C17 1.390295
C14 H44 1.083299
C14 C16 1.396386
C15 H45 1.081847
C15 C16 1.392559
C17 H46 1.084726
C17 C19 1.387700
C18 C20 1.385387
C18 H47 1.083198
C19 C21 1.383283
C20 H48 1.082361
C20 C21 1.380681
C22 H50 1.094843
C22 H49 1.094490
C22 C23 1.507973
C23 H52 1.089732
C23 H51 1.090256
C23 H53 1.090165
C24 C25 1.390206
C24 C26 1.388570
C25 H54 1.082763
C25 C27 1.385606
C26 H55 1.082229
C26 C28 1.389669
C27 C29 1.389826
C27 H56 1.082102
C28 C29 1.386686
C28 H57 1.082306
C29 H58 1.081602

Solvation input

CPCM Dielectric -0.02655142Eh

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 -1510.05381597 Eh
Nuclear Repulsion 3022.78224539 Eh
Electronic Energy -4532.83606136 Eh
One Electron Energy -8075.84846258 Eh
Two Electron Energy 3543.01240122 Eh
Potential Energy -3013.96304146 Eh
Kinetic Energy 1503.90922549 Eh
Virial Ratio 2.00408575
Dispersion correction -0.036037494 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.49871 15.66376 -0.83495
y 22.87933 -22.41350 0.46583
z 2.45214 -1.79990 0.65224
μ [Debye] 2.94187

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05381597 Eh
Final Single Point Energy -1510.08985346
CPCM Dielectric -0.02655142 Eh
Nuclear Repulsion 3022.78224539 Eh
Dispersion correction -0.036037494 Eh

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