GENERAL INFO

Title: Silafluofen_CONF489_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415478
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 1.883338
Si1 C9 1.883075
Si1 C8 1.881109
Si1 C5 1.894114
F2 C21 1.340131
O3 C22 1.422190
O3 C16 1.345854
O4 C19 1.365333
O4 C24 1.367213
C5 H30 1.096579
C5 H31 1.095346
C5 C6 1.527613
C6 H32 1.094089
C6 H33 1.094122
C6 C10 1.531262
C7 C11 1.399931
C7 C12 1.395074
C8 H34 1.092076
C8 H36 1.091959
C8 H35 1.092485
C9 H37 1.092088
C9 H39 1.092274
C9 H38 1.092879
C10 C13 1.503783
C10 H41 1.092595
C10 H40 1.094296
C11 H42 1.084508
C11 C14 1.383162
C12 H43 1.084793
C12 C15 1.389778
C13 C18 1.391435
C13 C17 1.393513
C14 H44 1.083646
C14 C16 1.396337
C15 H45 1.081986
C15 C16 1.392569
C17 H46 1.084874
C17 C19 1.384118
C18 C20 1.388951
C18 H47 1.082921
C19 C21 1.387534
C20 H48 1.082663
C20 C21 1.378401
C22 C23 1.508425
C22 H50 1.095291
C22 H49 1.095460
C23 H52 1.090705
C23 H51 1.090656
C23 H53 1.090285
C24 C26 1.389712
C24 C25 1.390063
C25 H54 1.082949
C25 C27 1.386123
C26 C28 1.389233
C26 H55 1.082396
C27 H56 1.082602
C27 C29 1.389225
C28 H57 1.082630
C28 C29 1.387253
C29 H58 1.082068

Solvation input

CPCM Dielectric -0.02291022Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.07112985 Eh
Nuclear Repulsion 2882.64653023 Eh
Electronic Energy -4392.71766008 Eh
One Electron Energy -7794.94942965 Eh
Two Electron Energy 3402.23176957 Eh
Potential Energy -3013.97033680 Eh
Kinetic Energy 1503.89920695 Eh
Virial Ratio 2.00410395
Dispersion correction -0.031027387 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.59997 15.95720 -0.64278
y 27.63214 -27.14956 0.48259
z 5.92941 -6.19989 -0.27048
μ [Debye] 2.15560

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07112985 Eh
Final Single Point Energy -1510.10215723
CPCM Dielectric -0.02291022 Eh
Nuclear Repulsion 2882.64653023 Eh
Dispersion correction -0.031027387 Eh

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