GENERAL INFO

Title: Silafluofen_CONF291_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404582
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 1.883058
Si1 C9 1.883093
Si1 C8 1.882172
Si1 C5 1.891307
F2 C21 1.340078
O3 C16 1.345749
O3 C22 1.421340
O4 C24 1.368748
O4 C19 1.363051
C5 H30 1.095734
C5 H31 1.096770
C5 C6 1.526244
C6 H33 1.094120
C6 C10 1.532978
C6 H32 1.094490
C7 C11 1.399824
C7 C12 1.394646
C8 H34 1.091973
C8 H35 1.091906
C8 H36 1.092687
C9 H38 1.091915
C9 H37 1.092155
C9 H39 1.092718
C10 H41 1.093531
C10 H40 1.092880
C10 C13 1.502303
C11 H42 1.084361
C11 C14 1.382976
C12 H43 1.084572
C12 C15 1.390170
C13 C18 1.391446
C13 C17 1.392672
C14 C16 1.396056
C14 H44 1.083702
C15 H45 1.081752
C15 C16 1.392436
C17 H46 1.084600
C17 C19 1.385693
C18 C20 1.388274
C18 H47 1.082851
C19 C21 1.387545
C20 C21 1.377722
C20 H48 1.082658
C22 C23 1.508247
C22 H50 1.095375
C22 H49 1.095355
C23 H52 1.090658
C23 H53 1.090798
C23 H51 1.090054
C24 C25 1.389363
C24 C26 1.388408
C25 H54 1.082937
C25 C27 1.387623
C26 C28 1.386892
C26 H55 1.082903
C27 H56 1.081440
C27 C29 1.387717
C28 H57 1.082478
C28 C29 1.388413
C29 H58 1.082400

Solvation input

CPCM Dielectric -0.02336683Eh

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 -1510.07192843 Eh
Nuclear Repulsion 2895.75414164 Eh
Electronic Energy -4405.82607007 Eh
One Electron Energy -7821.61312143 Eh
Two Electron Energy 3415.78705136 Eh
Potential Energy -3013.98876645 Eh
Kinetic Energy 1503.91683802 Eh
Virial Ratio 2.00409271
Dispersion correction -0.031200013 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.74442 14.00788 -0.73654
y 31.58437 -30.19971 1.38466
z -2.11858 1.13237 -0.98621
μ [Debye] 4.70910

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07192843 Eh
Final Single Point Energy -1510.10312844
CPCM Dielectric -0.02336683 Eh
Nuclear Repulsion 2895.75414164 Eh
Dispersion correction -0.031200013 Eh

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