GENERAL INFO

Title: Silafluofen_CONF582_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407230
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 C9 1.883640
Si1 C7 1.881715
Si1 C5 1.886361
Si1 C8 1.882402
F2 C21 1.340678
O3 C22 1.424339
O3 C16 1.348970
O4 C19 1.367289
O4 C24 1.375941
C5 H31 1.095726
C5 H30 1.095418
C5 C6 1.529398
C6 H32 1.093576
C6 C10 1.528920
C6 H33 1.093118
C7 C11 1.394407
C7 C12 1.398741
C8 H35 1.092041
C8 H34 1.091984
C8 H36 1.092401
C9 H39 1.092208
C9 H37 1.092821
C9 H38 1.092143
C10 C13 1.507635
C10 H41 1.094683
C10 H40 1.092998
C11 C14 1.390005
C11 H42 1.084948
C12 H43 1.083911
C12 C15 1.383643
C13 C18 1.393179
C13 C17 1.392040
C14 C16 1.393412
C14 H44 1.081648
C15 H45 1.083272
C15 C16 1.395829
C17 H46 1.083590
C17 C19 1.385285
C18 H47 1.082794
C18 C20 1.387844
C19 C21 1.385706
C20 H48 1.082397
C20 C21 1.378345
C22 C23 1.507905
C22 H49 1.094732
C22 H50 1.094767
C23 H53 1.089822
C23 H52 1.090171
C23 H51 1.090189
C24 C25 1.387270
C24 C26 1.390654
C25 H54 1.082867
C25 C27 1.387933
C26 H55 1.083142
C26 C28 1.388642
C27 H56 1.082211
C27 C29 1.388722
C28 H57 1.083122
C28 C29 1.388675
C29 H58 1.081767

Solvation input

CPCM Dielectric -0.02724114Eh

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 -1510.05270595 Eh
Nuclear Repulsion 2901.02433472 Eh
Electronic Energy -4411.07704067 Eh
One Electron Energy -7832.28628933 Eh
Two Electron Energy 3421.20924866 Eh
Potential Energy -3013.95560879 Eh
Kinetic Energy 1503.90290283 Eh
Virial Ratio 2.00408923
Dispersion correction -0.032520509 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.49760 12.46484 -1.03276
y 32.70401 -31.08338 1.62063
z 5.08991 -5.06240 0.02752
μ [Debye] 4.88515

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05270595 Eh
Final Single Point Energy -1510.08522646
CPCM Dielectric -0.02724114 Eh
Nuclear Repulsion 2901.02433472 Eh
Dispersion correction -0.032520509 Eh

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