GENERAL INFO

Title: Silafluofen_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415518
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 C7 1.881348
Si1 C8 1.884963
Si1 C9 1.882152
Si1 C5 1.898483
F2 C21 1.340495
O3 C16 1.346984
O3 C22 1.422175
O4 C24 1.367441
O4 C19 1.364896
C5 C6 1.528957
C5 H30 1.096017
C5 H31 1.095956
C6 H32 1.093720
C6 H33 1.094574
C6 C10 1.528931
C7 C12 1.400201
C7 C11 1.392696
C8 H36 1.092079
C8 H34 1.092521
C8 H35 1.092455
C9 H39 1.091986
C9 H38 1.092245
C9 H37 1.092464
C10 C13 1.506076
C10 H41 1.092668
C10 H40 1.094312
C11 H42 1.084368
C11 C14 1.391504
C12 H43 1.085173
C12 C15 1.381522
C13 C17 1.391849
C13 C18 1.393531
C14 H44 1.081793
C14 C16 1.392958
C15 C16 1.396601
C15 H45 1.082936
C17 H46 1.083353
C17 C19 1.385757
C18 H47 1.083011
C18 C20 1.386960
C19 C21 1.386801
C20 C21 1.378690
C20 H48 1.082644
C22 H49 1.090233
C22 C23 1.513534
C22 H50 1.094244
C23 H51 1.091059
C23 H52 1.090276
C23 H53 1.090043
C24 C26 1.388466
C24 C25 1.389342
C25 H54 1.083009
C25 C27 1.385723
C26 C28 1.388860
C26 H55 1.082794
C27 H56 1.082499
C27 C29 1.388906
C28 C29 1.387172
C28 H57 1.082501
C29 H58 1.081942

Solvation input

CPCM Dielectric -0.02407739Eh

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 -1510.06773296 Eh
Nuclear Repulsion 3043.32984440 Eh
Electronic Energy -4553.39757736 Eh
One Electron Energy -8117.70600936 Eh
Two Electron Energy 3564.30843200 Eh
Potential Energy -3013.98401946 Eh
Kinetic Energy 1503.91628650 Eh
Virial Ratio 2.00409029
Dispersion correction -0.036571384 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.24843 22.14183 -1.10660
y 16.53756 -16.23174 0.30582
z 0.35129 -0.83791 -0.48662
μ [Debye] 3.16949

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06773296 Eh
Final Single Point Energy -1510.10430434
CPCM Dielectric -0.02407739 Eh
Nuclear Repulsion 3043.3298444 Eh
Dispersion correction -0.036571384 Eh

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