GENERAL INFO

Title: Silafluofen_CONF478_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404523
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 1.884216
Si1 C5 1.887504
Si1 C9 1.880690
Si1 C7 1.883493
F2 C21 1.340561
O3 C16 1.345838
O3 C22 1.420900
O4 C24 1.370032
O4 C19 1.362874
C5 H30 1.095998
C5 H31 1.094784
C5 C6 1.530841
C6 H32 1.095110
C6 H33 1.092956
C6 C10 1.536915
C7 C11 1.392424
C7 C12 1.401173
C8 H35 1.092593
C8 H36 1.092894
C8 H34 1.092190
C9 H39 1.092553
C9 H37 1.092029
C9 H38 1.091971
C10 H41 1.092891
C10 H40 1.092973
C10 C13 1.502729
C11 H42 1.084208
C11 C14 1.391657
C12 H43 1.085210
C12 C15 1.381220
C13 C18 1.393265
C13 C17 1.391163
C14 H44 1.081776
C14 C16 1.391860
C15 H45 1.083636
C15 C16 1.397102
C17 H46 1.083742
C17 C19 1.388530
C18 H47 1.083127
C18 C20 1.386056
C19 C21 1.386462
C20 H48 1.082619
C20 C21 1.379253
C22 H50 1.095381
C22 C23 1.508340
C22 H49 1.095361
C23 H52 1.090501
C23 H51 1.090615
C23 H53 1.090118
C24 C26 1.389955
C24 C25 1.387471
C25 H54 1.082870
C25 C27 1.387659
C26 H55 1.082693
C26 C28 1.387015
C27 H56 1.082409
C27 C29 1.387984
C28 C29 1.388397
C28 H57 1.082764
C29 H58 1.082019

Solvation input

CPCM Dielectric -0.02470929Eh

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 -1510.06913661 Eh
Nuclear Repulsion 2928.20552140 Eh
Electronic Energy -4438.27465801 Eh
One Electron Energy -7886.63475753 Eh
Two Electron Energy 3448.36009951 Eh
Potential Energy -3013.98044957 Eh
Kinetic Energy 1503.91131296 Eh
Virial Ratio 2.00409454
Dispersion correction -0.032740393 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.24293 24.62502 -1.61791
y 13.22234 -12.15359 1.06875
z 10.20755 -10.17363 0.03391
μ [Debye] 4.92940

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06913661 Eh
Final Single Point Energy -1510.101877
CPCM Dielectric -0.02470929 Eh
Nuclear Repulsion 2928.2055214 Eh
Dispersion correction -0.032740393 Eh

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