GENERAL INFO

Title: Silafluofen_CONF99_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415261
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 1.882507
Si1 C9 1.882874
Si1 C7 1.883373
Si1 C5 1.903215
F2 C21 1.339601
O3 C22 1.424816
O3 C16 1.348984
O4 C24 1.371256
O4 C19 1.370606
C5 C6 1.527679
C5 H31 1.094758
C5 H30 1.095832
C6 H32 1.093235
C6 H33 1.094344
C6 C10 1.528850
C7 C11 1.401107
C7 C12 1.392996
C8 H34 1.091592
C8 H35 1.091891
C8 H36 1.092294
C9 H37 1.091644
C9 H38 1.092138
C9 H39 1.092358
C10 C13 1.501326
C10 H40 1.093528
C10 H41 1.092477
C11 H42 1.085064
C11 C14 1.382422
C12 H43 1.083929
C12 C15 1.391803
C13 C18 1.390424
C13 C17 1.394250
C14 H44 1.083319
C14 C16 1.397371
C15 H45 1.081685
C15 C16 1.391846
C17 H46 1.084938
C17 C19 1.381905
C18 H47 1.082735
C18 C20 1.389596
C19 C21 1.386899
C20 C21 1.377731
C20 H48 1.082236
C22 H49 1.093953
C22 H50 1.094815
C22 C23 1.507489
C23 H51 1.089649
C23 H52 1.090266
C23 H53 1.090397
C24 C25 1.388640
C24 C26 1.390196
C25 H54 1.081749
C25 C27 1.390187
C26 H55 1.082700
C26 C28 1.385463
C27 C29 1.386557
C27 H56 1.082167
C28 C29 1.389470
C28 H57 1.082003
C29 H58 1.081529

Solvation input

CPCM Dielectric -0.02584566Eh

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 -1510.05364579 Eh
Nuclear Repulsion 2980.14567463 Eh
Electronic Energy -4490.19932042 Eh
One Electron Energy -7990.70620468 Eh
Two Electron Energy 3500.50688426 Eh
Potential Energy -3013.97606215 Eh
Kinetic Energy 1503.92241635 Eh
Virial Ratio 2.00407683
Dispersion correction -0.034888638 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.55922 17.89429 -0.66493
y 23.23578 -22.83296 0.40282
z 8.28585 -6.87046 1.41539
μ [Debye] 4.10461

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05364579 Eh
Final Single Point Energy -1510.08853443
CPCM Dielectric -0.02584566 Eh
Nuclear Repulsion 2980.14567463 Eh
Dispersion correction -0.034888638 Eh

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