GENERAL INFO

Title: Silafluofen_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407315
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 1.884054
Si1 C8 1.882029
Si1 C9 1.880616
Si1 C5 1.886823
F2 C21 1.341514
O3 C16 1.350144
O3 C22 1.423802
O4 C24 1.368840
O4 C19 1.365646
C5 H31 1.093596
C5 H30 1.095864
C5 C6 1.536745
C6 H32 1.095894
C6 H33 1.091810
C6 C10 1.533267
C7 C11 1.394652
C7 C12 1.399710
C8 H36 1.091980
C8 H34 1.091555
C8 H35 1.092013
C9 H37 1.091835
C9 H39 1.091659
C9 H38 1.092044
C10 H41 1.092833
C10 H40 1.092384
C10 C13 1.502975
C11 C14 1.390444
C11 H42 1.084855
C12 C15 1.383708
C12 H43 1.083957
C13 C17 1.394796
C13 C18 1.390216
C14 H44 1.081470
C14 C16 1.392782
C15 H45 1.083353
C15 C16 1.395194
C17 H46 1.084059
C17 C19 1.382516
C18 H47 1.082567
C18 C20 1.390062
C19 C21 1.389651
C20 C21 1.375295
C20 H48 1.082320
C22 C23 1.508288
C22 H49 1.093683
C22 H50 1.094672
C23 H51 1.090109
C23 H52 1.089758
C23 H53 1.090308
C24 C25 1.389663
C24 C26 1.387793
C25 H54 1.082473
C25 C27 1.385456
C26 C28 1.389440
C26 H55 1.082692
C27 C29 1.389314
C27 H56 1.082202
C28 H57 1.082048
C28 C29 1.387091
C29 H58 1.081558

Solvation input

CPCM Dielectric -0.02759074Eh

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 -1510.05375778 Eh
Nuclear Repulsion 3042.74825458 Eh
Electronic Energy -4552.80201236 Eh
One Electron Energy -8117.24584332 Eh
Two Electron Energy 3564.44383096 Eh
Potential Energy -3013.97700954 Eh
Kinetic Energy 1503.92325175 Eh
Virial Ratio 2.00407634
Dispersion correction -0.036189890 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.65253 18.14341 -0.50912
y 7.42569 -8.50572 -1.08003
z 2.64241 -2.45999 0.18242
μ [Debye] 3.07016

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05375778 Eh
Final Single Point Energy -1510.08994767
CPCM Dielectric -0.02759074 Eh
Nuclear Repulsion 3042.74825458 Eh
Dispersion correction -0.036189890 Eh

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