GENERAL INFO

Title: Silafluofen_CONF98_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408445
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 1.885904
Si1 C9 1.879705
Si1 C8 1.882342
Si1 C5 1.894363
F2 C21 1.342313
O3 C16 1.349899
O3 C22 1.424424
O4 C19 1.368562
O4 C24 1.374829
C5 H30 1.094373
C5 H31 1.095502
C5 C6 1.533714
C6 H33 1.094032
C6 H32 1.092326
C6 C10 1.533824
C7 C11 1.396061
C7 C12 1.398652
C8 H35 1.091828
C8 H36 1.091904
C8 H34 1.092322
C9 H39 1.091630
C9 H38 1.092286
C9 H37 1.091631
C10 C13 1.503504
C10 H41 1.092557
C10 H40 1.092694
C11 H42 1.084030
C11 C14 1.389034
C12 H43 1.084029
C12 C15 1.384887
C13 C18 1.393716
C13 C17 1.391878
C14 C16 1.392798
C14 H44 1.081822
C15 C16 1.394821
C15 H45 1.083380
C17 H46 1.083619
C17 C19 1.386778
C18 C20 1.386499
C18 H47 1.082994
C19 C21 1.387089
C20 C21 1.378435
C20 H48 1.082557
C22 C23 1.507666
C22 H50 1.094611
C22 H49 1.094782
C23 H53 1.089725
C23 H52 1.090248
C23 H51 1.090659
C24 C26 1.388000
C24 C25 1.388247
C25 H54 1.083643
C25 C27 1.389333
C26 H55 1.082582
C26 C28 1.386454
C27 C29 1.387929
C27 H56 1.081711
C28 H57 1.082044
C28 C29 1.388865
C29 H58 1.081670

Solvation input

CPCM Dielectric -0.02579142Eh

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 -1510.05180791 Eh
Nuclear Repulsion 3036.40571991 Eh
Electronic Energy -4546.45752782 Eh
One Electron Energy -8103.33526011 Eh
Two Electron Energy 3556.87773229 Eh
Potential Energy -3013.96188043 Eh
Kinetic Energy 1503.91007252 Eh
Virial Ratio 2.00408384
Dispersion correction -0.036475616 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.29843 18.41976 -0.87867
y 12.55933 -13.01902 -0.45969
z 4.18302 -3.57200 0.61102
μ [Debye] 2.96065

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05180791 Eh
Final Single Point Energy -1510.08828353
CPCM Dielectric -0.02579142 Eh
Nuclear Repulsion 3036.40571991 Eh
Dispersion correction -0.036475616 Eh

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