GENERAL INFO

Title: Silafluofen_CONF115_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407329
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 1.885424
Si1 C9 1.881679
Si1 C8 1.882856
Si1 C5 1.907074
F2 C21 1.340861
O3 C22 1.425363
O3 C16 1.350796
O4 C19 1.368792
O4 C24 1.370526
C5 H31 1.095913
C5 C6 1.527906
C5 H30 1.094585
C6 H33 1.093033
C6 H32 1.094201
C6 C10 1.530558
C7 C11 1.400250
C7 C12 1.393822
C8 H36 1.092135
C8 H34 1.091569
C8 H35 1.092273
C9 H37 1.092156
C9 H39 1.091634
C9 H38 1.092340
C10 H41 1.094453
C10 C13 1.503131
C10 H40 1.092390
C11 C14 1.383685
C11 H42 1.084821
C12 H43 1.084051
C12 C15 1.390909
C13 C18 1.389408
C13 C17 1.394869
C14 C16 1.397521
C14 H44 1.083330
C15 H45 1.081475
C15 C16 1.392447
C17 H46 1.083286
C17 C19 1.380335
C18 C20 1.391259
C18 H47 1.082635
C19 C21 1.389515
C20 C21 1.376365
C20 H48 1.082388
C22 C23 1.513212
C22 H50 1.089786
C22 H49 1.093280
C23 H52 1.090239
C23 H53 1.090498
C23 H51 1.090030
C24 C26 1.389846
C24 C25 1.387948
C25 C27 1.389582
C25 H54 1.082594
C26 C28 1.385420
C26 H55 1.082642
C27 H56 1.082116
C27 C29 1.386837
C28 H57 1.082119
C28 C29 1.389701
C29 H58 1.081581

Solvation input

CPCM Dielectric -0.02652883Eh

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 -1510.05115211 Eh
Nuclear Repulsion 2990.34079561 Eh
Electronic Energy -4500.39194771 Eh
One Electron Energy -8011.53966533 Eh
Two Electron Energy 3511.14771762 Eh
Potential Energy -3013.95794409 Eh
Kinetic Energy 1503.90679198 Eh
Virial Ratio 2.00408560
Dispersion correction -0.034922983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.02466 21.26087 -0.76380
y 24.56464 -23.86025 0.70439
z 1.24159 -2.43066 -1.18907
μ [Debye] 4.01366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05115211 Eh
Final Single Point Energy -1510.08607509
CPCM Dielectric -0.02652883 Eh
Nuclear Repulsion 2990.34079561 Eh
Dispersion correction -0.034922983 Eh

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