GENERAL INFO

Title: Silafluofen_CONF490_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415476
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 C8 1.881813
Si1 C9 1.880813
Si1 C7 1.884233
Si1 C5 1.893031
F2 C21 1.339665
O3 C16 1.346122
O3 C22 1.422127
O4 C19 1.365147
O4 C24 1.367454
C5 H31 1.096555
C5 C6 1.526953
C5 H30 1.095066
C6 H32 1.094010
C6 H33 1.094378
C6 C10 1.530833
C7 C11 1.400314
C7 C12 1.394847
C8 H35 1.092191
C8 H36 1.092620
C8 H34 1.091959
C9 H39 1.092018
C9 H37 1.092523
C9 H38 1.091951
C10 H41 1.094197
C10 H40 1.092602
C10 C13 1.503155
C11 H42 1.084645
C11 C14 1.383018
C12 H43 1.084744
C12 C15 1.389924
C13 C18 1.391132
C13 C17 1.393044
C14 H44 1.083684
C14 C16 1.396247
C15 C16 1.392607
C15 H45 1.082077
C17 C19 1.383606
C17 H46 1.084771
C18 C20 1.389112
C18 H47 1.082915
C19 C21 1.387095
C20 H48 1.082624
C20 C21 1.378349
C22 H50 1.095348
C22 C23 1.508443
C22 H49 1.095173
C23 H52 1.090578
C23 H53 1.090259
C23 H51 1.090562
C24 C25 1.389849
C24 C26 1.390069
C25 C27 1.388920
C25 H54 1.082359
C26 H55 1.083033
C26 C28 1.386200
C27 C29 1.387379
C27 H56 1.082617
C28 C29 1.389224
C28 H57 1.082676
C29 H58 1.082037

Solvation input

CPCM Dielectric -0.02302305Eh

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 -1510.07105604 Eh
Nuclear Repulsion 2886.24589056 Eh
Electronic Energy -4396.31694660 Eh
One Electron Energy -7802.18332139 Eh
Two Electron Energy 3405.86637479 Eh
Potential Energy -3013.98069400 Eh
Kinetic Energy 1503.90963795 Eh
Virial Ratio 2.00409693
Dispersion correction -0.031088060 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.13811 15.51458 -0.62353
y 28.06260 -27.69314 0.36945
z 4.50637 -4.03414 0.47223
μ [Debye] 2.19875

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07105604 Eh
Final Single Point Energy -1510.1021441
CPCM Dielectric -0.02302305 Eh
Nuclear Repulsion 2886.24589056 Eh
Dispersion correction -0.031088060 Eh

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