GENERAL INFO

Title: Silafluofen_CONF179_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408770
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 1.880418
Si1 C7 1.884648
Si1 C8 1.884058
Si1 C5 1.889169
F2 C21 1.340341
O3 C22 1.422972
O3 C16 1.347817
O4 C19 1.362478
O4 C24 1.369976
C5 H31 1.094894
C5 C6 1.525879
C5 H30 1.096523
C6 C10 1.538631
C6 H32 1.093867
C6 H33 1.094357
C7 C12 1.397869
C7 C11 1.396232
C8 H35 1.092577
C8 H36 1.092148
C8 H34 1.092359
C9 H37 1.091895
C9 H39 1.092071
C9 H38 1.092597
C10 H41 1.092895
C10 C13 1.501722
C10 H40 1.092813
C11 H42 1.085325
C11 C14 1.388646
C12 H43 1.084311
C12 C15 1.384901
C13 C17 1.391439
C13 C18 1.392325
C14 H44 1.081884
C14 C16 1.393967
C15 H45 1.083694
C15 C16 1.395610
C17 H46 1.083676
C17 C19 1.387296
C18 H47 1.083137
C18 C20 1.386914
C19 C21 1.387243
C20 H48 1.082613
C20 C21 1.378806
C22 C23 1.514226
C22 H50 1.090055
C22 H49 1.094222
C23 H53 1.091117
C23 H52 1.090796
C23 H51 1.089838
C24 C26 1.388123
C24 C25 1.389965
C25 H54 1.082216
C25 C27 1.387539
C26 C28 1.387417
C26 H55 1.082911
C27 C29 1.388167
C27 H56 1.082961
C28 H57 1.082490
C28 C29 1.388420
C29 H58 1.082054

Solvation input

CPCM Dielectric -0.02247179Eh

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 -1510.06716135 Eh
Nuclear Repulsion 2945.92384621 Eh
Electronic Energy -4455.99100756 Eh
One Electron Energy -7921.72074227 Eh
Two Electron Energy 3465.72973471 Eh
Potential Energy -3013.97444781 Eh
Kinetic Energy 1503.90728646 Eh
Virial Ratio 2.00409591
Dispersion correction -0.033654680 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.36152 14.70320 -0.65833
y 20.50796 -20.22837 0.27959
z -1.82933 1.62573 -0.20360
μ [Debye] 1.89021

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06716135 Eh
Final Single Point Energy -1510.10081603
CPCM Dielectric -0.02247179 Eh
Nuclear Repulsion 2945.92384621 Eh
Dispersion correction -0.033654680 Eh

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