GENERAL INFO

Title: Silafluofen_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404583
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 1.884245
Si1 C7 1.881978
Si1 C9 1.882359
Si1 C5 1.896236
F2 C21 1.340063
O3 C16 1.345994
O3 C22 1.421947
O4 C19 1.364539
O4 C24 1.365176
C5 C6 1.529128
C5 H31 1.096094
C5 H30 1.095855
C6 H32 1.093605
C6 H33 1.094719
C6 C10 1.530553
C7 C12 1.393103
C7 C11 1.400246
C8 H35 1.092459
C8 H36 1.092076
C8 H34 1.092491
C9 H39 1.091997
C9 H38 1.092100
C9 H37 1.092565
C10 H41 1.092667
C10 C13 1.504549
C10 H40 1.093757
C11 H42 1.085032
C11 C14 1.382704
C12 H43 1.084391
C12 C15 1.390482
C13 C18 1.394759
C13 C17 1.390252
C14 C16 1.397543
C14 H44 1.083660
C15 H45 1.081838
C15 C16 1.392634
C17 H46 1.083528
C17 C19 1.388678
C18 H47 1.083229
C18 C20 1.385255
C19 C21 1.384778
C20 H48 1.082614
C20 C21 1.380241
C22 H50 1.090047
C22 H49 1.094043
C22 C23 1.514209
C23 H53 1.090273
C23 H51 1.090665
C23 H52 1.090903
C24 C25 1.389064
C24 C26 1.390799
C25 H54 1.081901
C25 C27 1.389956
C26 H55 1.082985
C26 C28 1.384622
C27 H56 1.082582
C27 C29 1.386350
C28 H57 1.082531
C28 C29 1.389546
C29 H58 1.081975

Solvation input

CPCM Dielectric -0.02371015Eh

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 -1510.06783622 Eh
Nuclear Repulsion 3008.08636869 Eh
Electronic Energy -4518.15420491 Eh
One Electron Energy -8047.10068125 Eh
Two Electron Energy 3528.94647634 Eh
Potential Energy -3013.97743585 Eh
Kinetic Energy 1503.90959963 Eh
Virial Ratio 2.00409482
Dispersion correction -0.035498013 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.22943 18.45420 -0.77523
y 28.82249 -27.56826 1.25423
z -3.24741 1.90023 -1.34718
μ [Debye] 5.07658

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06783622 Eh
Final Single Point Energy -1510.10333424
CPCM Dielectric -0.02371015 Eh
Nuclear Repulsion 3008.08636869 Eh
Dispersion correction -0.035498013 Eh

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