GENERAL INFO

Title: Silafluofen_CONF332_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407276
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 1.882579
Si1 C7 1.886880
Si1 C9 1.885173
Si1 C5 1.892810
F2 C21 1.341596
O3 C16 1.349882
O3 C22 1.422671
O4 C24 1.374193
O4 C19 1.367979
C5 C6 1.532275
C5 H30 1.095152
C5 H31 1.094164
C6 H32 1.094343
C6 H33 1.092462
C6 C10 1.534176
C7 C12 1.401695
C7 C11 1.393431
C8 H34 1.091559
C8 H35 1.091593
C8 H36 1.092079
C9 H38 1.091588
C9 H37 1.091862
C9 H39 1.092156
C10 C13 1.503414
C10 H41 1.092436
C10 H40 1.092530
C11 H42 1.084195
C11 C14 1.391508
C12 C15 1.382057
C12 H43 1.083939
C13 C18 1.393334
C13 C17 1.392396
C14 H44 1.081629
C14 C16 1.391682
C15 C16 1.396476
C15 H45 1.083784
C17 H46 1.083568
C17 C19 1.386623
C18 C20 1.386868
C18 H47 1.083024
C19 C21 1.387351
C20 C21 1.378164
C20 H48 1.082366
C22 H49 1.094771
C22 H50 1.094872
C22 C23 1.508218
C23 H53 1.089577
C23 H52 1.090185
C23 H51 1.090434
C24 C26 1.387978
C24 C25 1.388369
C25 H54 1.082699
C25 C27 1.386534
C26 C28 1.388675
C26 H55 1.083298
C27 C29 1.388947
C27 H56 1.082182
C28 C29 1.387838
C28 H57 1.082485
C29 H58 1.081624

Solvation input

CPCM Dielectric -0.02770394Eh

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 -1510.05185948 Eh
Nuclear Repulsion 2966.22870839 Eh
Electronic Energy -4476.28056787 Eh
One Electron Energy -7963.15403977 Eh
Two Electron Energy 3486.87347189 Eh
Potential Energy -3013.95428380 Eh
Kinetic Energy 1503.90242432 Eh
Virial Ratio 2.00408899
Dispersion correction -0.033421056 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.80247 17.02650 -0.77597
y 18.52009 -17.62088 0.89921
z 13.53411 -12.91426 0.61985
μ [Debye] 3.40537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05185948 Eh
Final Single Point Energy -1510.08528054
CPCM Dielectric -0.02770394 Eh
Nuclear Repulsion 2966.22870839 Eh
Dispersion correction -0.033421056 Eh

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