GENERAL INFO

Title: Silafluofen_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408644
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 1.884185
Si1 C7 1.882665
Si1 C9 1.883471
Si1 C5 1.904811
F2 C21 1.339999
O3 C22 1.422218
O3 C16 1.345581
O4 C19 1.365636
O4 C24 1.367593
C5 H30 1.095114
C5 H31 1.096332
C5 C6 1.527841
C6 H32 1.094654
C6 H33 1.092686
C6 C10 1.530883
C7 C12 1.392942
C7 C11 1.401143
C8 H36 1.092269
C8 H34 1.092080
C8 H35 1.092887
C9 H39 1.091661
C9 H38 1.092293
C9 H37 1.092830
C10 C13 1.500807
C10 H41 1.092448
C10 H40 1.093386
C11 H42 1.085291
C11 C14 1.381626
C12 C15 1.391852
C12 H43 1.084327
C13 C18 1.391477
C13 C17 1.392760
C14 C16 1.397945
C14 H44 1.083600
C15 H45 1.081717
C15 C16 1.392724
C17 H46 1.084446
C17 C19 1.382897
C18 H47 1.083148
C18 C20 1.388665
C19 C21 1.387280
C20 H48 1.082625
C20 C21 1.378248
C22 H50 1.090183
C22 C23 1.513953
C22 H49 1.094020
C23 H51 1.090950
C23 H52 1.090327
C23 H53 1.090605
C24 C25 1.389867
C24 C26 1.388142
C25 H54 1.083038
C25 C27 1.385487
C26 C28 1.389292
C26 H55 1.082967
C27 C29 1.389574
C27 H56 1.082537
C28 C29 1.387041
C28 H57 1.082479
C29 H58 1.081944

Solvation input

CPCM Dielectric -0.02299982Eh

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 -1510.06727384 Eh
Nuclear Repulsion 2987.96093313 Eh
Electronic Energy -4498.02820697 Eh
One Electron Energy -8006.62331850 Eh
Two Electron Energy 3508.59511153 Eh
Potential Energy -3013.98517450 Eh
Kinetic Energy 1503.91790066 Eh
Virial Ratio 2.00408890
Dispersion correction -0.034870450 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.57751 20.83626 -0.74125
y 23.32450 -22.88376 0.44073
z 8.51078 -8.45669 0.05409
μ [Debye] 2.19630

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06727384 Eh
Final Single Point Energy -1510.10214429
CPCM Dielectric -0.02299982 Eh
Nuclear Repulsion 2987.96093313 Eh
Dispersion correction -0.034870450 Eh

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