GENERAL INFO

Title: Silafluofen_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408499
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 1.884850
Si1 C8 1.883418
Si1 C9 1.882068
Si1 C5 1.888290
F2 C21 1.341609
O3 C16 1.352421
O3 C22 1.424873
O4 C24 1.371058
O4 C19 1.368056
C5 C6 1.527350
C5 H30 1.096272
C5 H31 1.094937
C6 C10 1.531198
C6 H33 1.093116
C6 H32 1.094205
C7 C11 1.398807
C7 C12 1.395458
C8 H35 1.092015
C8 H36 1.091526
C8 H34 1.092295
C9 H39 1.091963
C9 H38 1.091632
C9 H37 1.091942
C10 H41 1.093486
C10 H40 1.092540
C10 C13 1.504811
C11 C14 1.385010
C11 H42 1.084231
C12 H43 1.085055
C12 C15 1.387947
C13 C17 1.395257
C13 C18 1.390739
C14 H44 1.083418
C14 C16 1.395300
C15 C16 1.391989
C15 H45 1.080796
C17 H46 1.084274
C17 C19 1.384385
C18 H47 1.082591
C18 C20 1.389486
C19 C21 1.389584
C20 H48 1.082271
C20 C21 1.375938
C22 H50 1.089771
C22 C23 1.514420
C22 H49 1.094227
C23 H53 1.090553
C23 H52 1.090473
C23 H51 1.090276
C24 C25 1.389816
C24 C26 1.388121
C25 C27 1.385723
C25 H54 1.082792
C26 C28 1.389451
C26 H55 1.083156
C27 C29 1.389517
C27 H56 1.082200
C28 C29 1.387066
C28 H57 1.082076
C29 H58 1.081634

Solvation input

CPCM Dielectric -0.02537143Eh

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 -1510.05273924 Eh
Nuclear Repulsion 2974.38654871 Eh
Electronic Energy -4484.43928795 Eh
One Electron Energy -7978.76073233 Eh
Two Electron Energy 3494.32144438 Eh
Potential Energy -3013.95589688 Eh
Kinetic Energy 1503.90315764 Eh
Virial Ratio 2.00408908
Dispersion correction -0.034873119 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.39980 18.84258 -0.55722
y 16.87165 -17.25713 -0.38548
z 2.38501 -2.36081 0.02420
μ [Debye] 1.72332

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05273924 Eh
Final Single Point Energy -1510.08761236
CPCM Dielectric -0.02537143 Eh
Nuclear Repulsion 2974.38654871 Eh
Dispersion correction -0.034873119 Eh

Report data Creative Commons License
This HTML file Creative Commons License