GENERAL INFO

Title: Silafluofen_CONF524_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415471
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 1.882104
Si1 C5 1.888692
Si1 C9 1.880831
Si1 C7 1.882684
F2 C21 1.340487
O3 C22 1.420779
O3 C16 1.346439
O4 C19 1.364962
O4 C24 1.366492
C5 H30 1.095747
C5 C6 1.535780
C5 H31 1.094019
C6 H33 1.092403
C6 C10 1.534123
C6 H32 1.095678
C7 C12 1.392547
C7 C11 1.401480
C8 H34 1.092078
C8 H35 1.092452
C8 H36 1.092246
C9 H39 1.091899
C9 H38 1.092544
C9 H37 1.091992
C10 H40 1.092714
C10 C13 1.503439
C10 H41 1.093109
C11 H42 1.085001
C11 C14 1.381137
C12 C15 1.391812
C12 H43 1.084304
C13 C17 1.391548
C13 C18 1.393903
C14 H44 1.083502
C14 C16 1.396804
C15 H45 1.081776
C15 C16 1.391334
C17 C19 1.386453
C17 H46 1.083861
C18 H47 1.083251
C18 C20 1.386290
C19 C21 1.385966
C20 H48 1.082592
C20 C21 1.378430
C22 H50 1.095371
C22 C23 1.508239
C22 H49 1.095236
C23 H52 1.090084
C23 H53 1.090356
C23 H51 1.090451
C24 C25 1.388194
C24 C26 1.389818
C25 C27 1.389062
C25 H54 1.082690
C26 C28 1.385221
C26 H55 1.082829
C27 C29 1.386646
C27 H56 1.082266
C28 H57 1.082363
C28 C29 1.389111
C29 H58 1.081740

Solvation input

CPCM Dielectric -0.02450175Eh

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 -1510.06970430 Eh
Nuclear Repulsion 2937.90663356 Eh
Electronic Energy -4447.97633786 Eh
One Electron Energy -7907.01376833 Eh
Two Electron Energy 3459.03743047 Eh
Potential Energy -3013.99203565 Eh
Kinetic Energy 1503.92233136 Eh
Virial Ratio 2.00408756
Dispersion correction -0.032515110 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.48842 21.59986 -0.88855
y 11.12984 -9.98538 1.14446
z 5.81470 -6.58848 -0.77378
μ [Debye] 4.17510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0697043 Eh
Final Single Point Energy -1510.10221941
CPCM Dielectric -0.02450175 Eh
Nuclear Repulsion 2937.90663356 Eh
Dispersion correction -0.032515110 Eh

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