GENERAL INFO

Title: Silafluofen_CONF240_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404600
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 C9 1.885386
Si1 C8 1.882155
Si1 C7 1.881507
Si1 C5 1.894034
F2 C21 1.341351
O3 C22 1.421718
O3 C16 1.347478
O4 C19 1.363042
O4 C24 1.368936
C5 H30 1.095865
C5 H31 1.095865
C5 C6 1.531333
C6 C10 1.527160
C6 H33 1.093453
C6 H32 1.094779
C7 C12 1.392368
C7 C11 1.400690
C8 H34 1.092106
C8 H35 1.092642
C8 H36 1.091864
C9 H38 1.092202
C9 H39 1.092531
C9 H37 1.092493
C10 H41 1.095286
C10 C13 1.507357
C10 H40 1.093761
C11 H42 1.085531
C11 C14 1.381490
C12 H43 1.084392
C12 C15 1.391585
C13 C18 1.394121
C13 C17 1.390503
C14 H44 1.083630
C14 C16 1.397746
C15 H45 1.081938
C15 C16 1.392103
C17 C19 1.388528
C17 H46 1.083394
C18 H47 1.082836
C18 C20 1.385737
C19 C21 1.385296
C20 H48 1.082782
C20 C21 1.379056
C22 H49 1.094154
C22 H50 1.090395
C22 C23 1.513899
C23 H53 1.090713
C23 H51 1.091003
C23 H52 1.090307
C24 C25 1.389763
C24 C26 1.387604
C25 C27 1.387669
C25 H54 1.083307
C26 C28 1.387388
C26 H55 1.082875
C27 C29 1.388547
C27 H56 1.082503
C28 H57 1.082474
C28 C29 1.387979
C29 H58 1.082002

Solvation input

CPCM Dielectric -0.02532449Eh

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 -1510.06619474 Eh
Nuclear Repulsion 2996.61803331 Eh
Electronic Energy -4506.68422805 Eh
One Electron Energy -8023.68130580 Eh
Two Electron Energy 3516.99707775 Eh
Potential Energy -3013.95985813 Eh
Kinetic Energy 1503.89366339 Eh
Virial Ratio 2.00410437
Dispersion correction -0.035348084 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.84603 26.07543 -1.77060
y 11.86569 -11.70005 0.16564
z 3.41702 -3.01825 0.39877
μ [Debye] 4.63242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06619474 Eh
Final Single Point Energy -1510.10154282
CPCM Dielectric -0.02532449 Eh
Nuclear Repulsion 2996.61803331 Eh
Dispersion correction -0.035348084 Eh

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