GENERAL INFO

Title: Silafluofen_CONF584_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408639
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 1.883009
Si1 C8 1.884818
Si1 C7 1.882535
Si1 C5 1.889799
F2 C21 1.339718
O3 C22 1.421420
O3 C16 1.346145
O4 C24 1.367414
O4 C19 1.366268
C5 H30 1.095777
C5 H31 1.096787
C5 C6 1.526615
C6 C10 1.531953
C6 H32 1.093383
C6 H33 1.094007
C7 C12 1.400407
C7 C11 1.393010
C8 H34 1.092686
C8 H36 1.092199
C8 H35 1.092716
C9 H37 1.092572
C9 H38 1.092103
C9 H39 1.091836
C10 H41 1.094616
C10 H40 1.092800
C10 C13 1.506033
C11 C14 1.390978
C11 H42 1.084444
C12 C15 1.382227
C12 H43 1.084699
C13 C17 1.393442
C13 C18 1.391906
C14 H44 1.081758
C14 C16 1.392457
C15 C16 1.396920
C15 H45 1.083800
C17 C19 1.384949
C17 H46 1.084540
C18 H47 1.082977
C18 C20 1.388499
C19 C21 1.386373
C20 H48 1.082544
C20 C21 1.377808
C22 C23 1.508073
C22 H50 1.095295
C22 H49 1.095405
C23 H52 1.090507
C23 H51 1.090188
C23 H53 1.090497
C24 C25 1.388989
C24 C26 1.389728
C25 C27 1.389105
C25 H54 1.082816
C26 H55 1.083011
C26 C28 1.385896
C27 C29 1.386573
C27 H56 1.082528
C28 H57 1.082524
C28 C29 1.389209
C29 H58 1.081868

Solvation input

CPCM Dielectric -0.02364501Eh

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 -1510.07075819 Eh
Nuclear Repulsion 2896.06182570 Eh
Electronic Energy -4406.13258389 Eh
One Electron Energy -7822.39378762 Eh
Two Electron Energy 3416.26120373 Eh
Potential Energy -3013.97809761 Eh
Kinetic Energy 1503.90733942 Eh
Virial Ratio 2.00409827
Dispersion correction -0.031610791 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.11304 13.89556 -1.21748
y 34.25884 -32.64876 1.61008
z 3.72133 -3.79406 -0.07273
μ [Debye] 5.13412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07075819 Eh
Final Single Point Energy -1510.10236898
CPCM Dielectric -0.02364501 Eh
Nuclear Repulsion 2896.0618257 Eh
Dispersion correction -0.031610791 Eh

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