GENERAL INFO

Title: Silafluofen_CONF346_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415515
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 1.880923
Si1 C7 1.883263
Si1 C9 1.883934
Si1 C5 1.888906
F2 C21 1.339758
O3 C22 1.422514
O3 C16 1.348093
O4 C24 1.369217
O4 C19 1.366144
C5 H31 1.095032
C5 C6 1.525876
C5 H30 1.096593
C6 C10 1.537315
C6 H32 1.094028
C6 H33 1.094526
C7 C11 1.398276
C7 C12 1.395721
C8 H35 1.092001
C8 H36 1.092015
C8 H34 1.092464
C9 H39 1.092426
C9 H38 1.092239
C9 H37 1.092572
C10 H41 1.093119
C10 C13 1.502201
C10 H40 1.092705
C11 H42 1.084262
C11 C14 1.384745
C12 H43 1.085064
C12 C15 1.388433
C13 C17 1.391503
C13 C18 1.393556
C14 H44 1.083714
C14 C16 1.395618
C15 H45 1.081672
C15 C16 1.393858
C17 H46 1.084146
C17 C19 1.386285
C18 H47 1.083259
C18 C20 1.387113
C19 C21 1.384916
C20 H48 1.082626
C20 C21 1.380055
C22 H50 1.090240
C22 C23 1.513647
C22 H49 1.094238
C23 H53 1.090986
C23 H51 1.090232
C23 H52 1.090612
C24 C26 1.388953
C24 C25 1.389925
C25 H54 1.082553
C25 C27 1.387917
C26 C28 1.387165
C26 H55 1.082966
C27 H56 1.082765
C27 C29 1.387467
C28 H57 1.082529
C28 C29 1.388621
C29 H58 1.082258

Solvation input

CPCM Dielectric -0.02418739Eh

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 -1510.06888618 Eh
Nuclear Repulsion 2914.44925512 Eh
Electronic Energy -4424.51814130 Eh
One Electron Energy -7859.04481614 Eh
Two Electron Energy 3434.52667485 Eh
Potential Energy -3013.97788799 Eh
Kinetic Energy 1503.90900181 Eh
Virial Ratio 2.00409592
Dispersion correction -0.032867935 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.20993 15.34709 -0.86284
y 32.55049 -31.32334 1.22715
z -1.82053 1.02198 -0.79855
μ [Debye] 4.31963

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06888618 Eh
Final Single Point Energy -1510.10175411
CPCM Dielectric -0.02418739 Eh
Nuclear Repulsion 2914.44925512 Eh
Dispersion correction -0.032867935 Eh

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