GENERAL INFO

Title: Silafluofen_CONF208_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404616
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 1.885232
Si1 C5 1.894021
Si1 C9 1.881834
Si1 C7 1.882224
F2 C21 1.340230
O3 C22 1.421935
O3 C16 1.347374
O4 C24 1.367421
O4 C19 1.366738
C5 H31 1.095794
C5 H30 1.095506
C5 C6 1.530402
C6 H32 1.093459
C6 H33 1.094744
C6 C10 1.526421
C7 C12 1.400713
C7 C11 1.392187
C8 H34 1.092679
C8 H35 1.092040
C8 H36 1.092483
C9 H39 1.092289
C9 H37 1.091788
C9 H38 1.092494
C10 C13 1.506588
C10 H41 1.093602
C10 H40 1.095288
C11 H42 1.084379
C11 C14 1.391657
C12 H43 1.085488
C12 C15 1.381736
C13 C18 1.393055
C13 C17 1.392455
C14 H44 1.081787
C14 C16 1.392018
C15 H45 1.083894
C15 C16 1.397437
C17 H46 1.083358
C17 C19 1.384867
C18 H47 1.083008
C18 C20 1.386755
C19 C21 1.385613
C20 H48 1.082657
C20 C21 1.377582
C22 H49 1.090242
C22 H50 1.094274
C22 C23 1.514111
C23 H52 1.090951
C23 H53 1.090673
C23 H51 1.090279
C24 C26 1.390129
C24 C25 1.388784
C25 C27 1.389404
C25 H54 1.082691
C26 C28 1.385524
C26 H55 1.082962
C27 C29 1.386467
C27 H56 1.082666
C28 C29 1.389592
C28 H57 1.082430
C29 H58 1.081967

Solvation input

CPCM Dielectric -0.02501611Eh

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 -1510.06672824 Eh
Nuclear Repulsion 3002.39607142 Eh
Electronic Energy -4512.46279967 Eh
One Electron Energy -8035.26736412 Eh
Two Electron Energy 3522.80456445 Eh
Potential Energy -3013.97314850 Eh
Kinetic Energy 1503.90642026 Eh
Virial Ratio 2.00409620
Dispersion correction -0.035274776 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.72803 24.40159 -1.32644
y 8.31605 -7.16874 1.14731
z 12.19856 -11.92501 0.27354
μ [Debye] 4.51166

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06672824 Eh
Final Single Point Energy -1510.10200302
CPCM Dielectric -0.02501611 Eh
Nuclear Repulsion 3002.39607142 Eh
Dispersion correction -0.035274776 Eh

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