GENERAL INFO

Title: Silafluofen_CONF618_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415446
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 C5 1.890288
Si1 C7 1.885626
Si1 C9 1.882021
Si1 C8 1.882911
F2 C21 1.342048
O3 C16 1.345941
O3 C22 1.421449
O4 C24 1.372350
O4 C19 1.358296
C5 C6 1.528942
C5 H31 1.095014
C5 H30 1.096790
C6 C10 1.530279
C6 H33 1.093632
C6 H32 1.093912
C7 C11 1.401517
C7 C12 1.392790
C8 H35 1.092451
C8 H36 1.092128
C8 H34 1.092551
C9 H38 1.091810
C9 H37 1.092083
C9 H39 1.092619
C10 C13 1.504521
C10 H40 1.094769
C10 H41 1.092728
C11 H42 1.085033
C11 C14 1.382127
C12 H43 1.084325
C12 C15 1.391442
C13 C18 1.388479
C13 C17 1.396280
C14 C16 1.397190
C14 H44 1.083679
C15 H45 1.081787
C15 C16 1.391814
C17 H46 1.083484
C17 C19 1.384319
C18 C20 1.391022
C18 H47 1.082711
C19 C21 1.392077
C20 H48 1.082708
C20 C21 1.374614
C22 C23 1.508438
C22 H50 1.095324
C22 H49 1.095311
C23 H51 1.090558
C23 H52 1.090858
C23 H53 1.090127
C24 C26 1.385953
C24 C25 1.388839
C25 C27 1.387063
C25 H54 1.082994
C26 C28 1.388086
C26 H55 1.082749
C27 H56 1.082372
C27 C29 1.388934
C28 H57 1.082468
C28 C29 1.387678
C29 H58 1.082047

Solvation input

CPCM Dielectric -0.02482234Eh

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 -1510.07071443 Eh
Nuclear Repulsion 2880.16122870 Eh
Electronic Energy -4390.23194312 Eh
One Electron Energy -7790.72749565 Eh
Two Electron Energy 3400.49555253 Eh
Potential Energy -3013.97265424 Eh
Kinetic Energy 1503.90193981 Eh
Virial Ratio 2.00410185
Dispersion correction -0.030665136 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.65878 16.09127 -0.56750
y 31.35840 -30.00290 1.35550
z 8.15575 -7.83506 0.32068
μ [Debye] 3.82309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07071443 Eh
Final Single Point Energy -1510.10137956
CPCM Dielectric -0.02482234 Eh
Nuclear Repulsion 2880.1612287 Eh
Dispersion correction -0.030665136 Eh

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