GENERAL INFO

Title: Silafluofen_CONF655_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415437
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 1.883762
Si1 C9 1.882948
Si1 C7 1.881280
Si1 C5 1.888629
F2 C21 1.340803
O3 C22 1.421557
O3 C16 1.345579
O4 C19 1.361558
O4 C24 1.369272
C5 H30 1.096039
C5 C6 1.526477
C5 H31 1.096402
C6 C10 1.533502
C6 H33 1.094943
C6 H32 1.093527
C7 C11 1.392534
C7 C12 1.401404
C8 H34 1.092461
C8 H35 1.092167
C8 H36 1.092755
C9 H39 1.092887
C9 H37 1.092018
C9 H38 1.091617
C10 C13 1.502898
C10 H41 1.092756
C10 H40 1.093715
C11 H42 1.084323
C11 C14 1.391842
C12 C15 1.381320
C12 H43 1.085156
C13 C18 1.390748
C13 C17 1.393026
C14 H44 1.081920
C14 C16 1.392049
C15 C16 1.397576
C15 H45 1.083625
C17 C19 1.385487
C17 H46 1.084287
C18 C20 1.389189
C18 H47 1.082822
C19 C21 1.388982
C20 H48 1.082617
C20 C21 1.376897
C22 H50 1.095296
C22 C23 1.508291
C22 H49 1.095303
C23 H51 1.090126
C23 H53 1.090587
C23 H52 1.090567
C24 C26 1.390125
C24 C25 1.387926
C25 H54 1.082884
C25 C27 1.387088
C26 C28 1.387832
C26 H55 1.082917
C27 C29 1.387962
C27 H56 1.082437
C28 C29 1.388263
C28 H57 1.082760
C29 H58 1.082010

Solvation input

CPCM Dielectric -0.02379532Eh

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 -1510.07176217 Eh
Nuclear Repulsion 2751.74728722 Eh
Electronic Energy -4261.81904939 Eh
One Electron Energy -7533.31051893 Eh
Two Electron Energy 3271.49146953 Eh
Potential Energy -3013.97848922 Eh
Kinetic Energy 1503.90672705 Eh
Virial Ratio 2.00409935
Dispersion correction -0.028399570 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.90793 -1.17562 0.73231
y 35.47760 -33.91068 1.56692
z 21.14211 -20.29232 0.84979
μ [Debye] 4.89826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07176217 Eh
Final Single Point Energy -1510.10016174
CPCM Dielectric -0.02379532 Eh
Nuclear Repulsion 2751.74728722 Eh
Dispersion correction -0.028399570 Eh

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