GENERAL INFO

Title: Silafluofen_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404348
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 1.882942
Si1 C7 1.884992
Si1 C9 1.882025
Si1 C5 1.889424
F2 C21 1.341634
O3 C22 1.424201
O3 C16 1.352436
O4 C24 1.371602
O4 C19 1.368502
C5 C6 1.527916
C5 H30 1.096407
C5 H31 1.095055
C6 C10 1.530652
C6 H33 1.093152
C6 H32 1.094561
C7 C12 1.395748
C7 C11 1.398486
C8 H35 1.091897
C8 H36 1.091780
C8 H34 1.092000
C9 H37 1.091602
C9 H38 1.092103
C9 H39 1.091713
C10 C13 1.504788
C10 H41 1.093755
C10 H40 1.092474
C11 C14 1.384830
C11 H42 1.084138
C12 H43 1.085620
C12 C15 1.388575
C13 C17 1.395364
C13 C18 1.390396
C14 H44 1.083406
C14 C16 1.395118
C15 H45 1.080828
C15 C16 1.392572
C17 C19 1.383661
C17 H46 1.084152
C18 H47 1.082567
C18 C20 1.389688
C19 C21 1.389548
C20 H48 1.082249
C20 C21 1.375688
C22 H49 1.090003
C22 H50 1.094370
C22 C23 1.513805
C23 H53 1.090420
C23 H51 1.090059
C23 H52 1.090275
C24 C26 1.389810
C24 C25 1.388201
C25 C27 1.389014
C25 H54 1.083108
C26 C28 1.386057
C26 H55 1.082822
C27 C29 1.387000
C27 H56 1.082059
C28 C29 1.389448
C28 H57 1.082187
C29 H58 1.081589

Solvation input

CPCM Dielectric -0.02562886Eh

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 -1510.05304787 Eh
Nuclear Repulsion 2971.27073152 Eh
Electronic Energy -4481.32377939 Eh
One Electron Energy -7972.70354100 Eh
Two Electron Energy 3491.37976161 Eh
Potential Energy -3013.95590238 Eh
Kinetic Energy 1503.90285451 Eh
Virial Ratio 2.00408949
Dispersion correction -0.034588547 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.24644 16.75026 -0.49618
y 19.23148 -19.52984 -0.29835
z 8.13883 -7.68671 0.45212
μ [Debye] 1.86718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05304787 Eh
Final Single Point Energy -1510.08763642
CPCM Dielectric -0.02562886 Eh
Nuclear Repulsion 2971.27073152 Eh
Dispersion correction -0.034588547 Eh

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