GENERAL INFO

Title: Silafluofen_CONF595_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415452
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 C5 1.888179
Si1 C7 1.883314
Si1 C8 1.881875
Si1 C9 1.881150
F2 C21 1.340997
O3 C22 1.421115
O3 C16 1.346344
O4 C24 1.368508
O4 C19 1.362488
C5 H30 1.095806
C5 H31 1.093997
C5 C6 1.535402
C6 H32 1.095709
C6 H33 1.092449
C6 C10 1.533106
C7 C11 1.401757
C7 C12 1.392631
C8 H34 1.092395
C8 H35 1.092105
C8 H36 1.092448
C9 H39 1.092638
C9 H37 1.092061
C9 H38 1.091850
C10 H41 1.093239
C10 H40 1.092747
C10 C13 1.503778
C11 C14 1.381568
C11 H42 1.085064
C12 H43 1.084226
C12 C15 1.391761
C13 C17 1.390096
C13 C18 1.394781
C14 C16 1.397044
C14 H44 1.083491
C15 H45 1.081755
C15 C16 1.391577
C17 H46 1.084007
C17 C19 1.389389
C18 C20 1.385386
C18 H47 1.083195
C19 C21 1.384779
C20 H48 1.082612
C20 C21 1.379587
C22 C23 1.508365
C22 H49 1.095372
C22 H50 1.095485
C23 H53 1.090507
C23 H52 1.090170
C23 H51 1.090566
C24 C26 1.387852
C24 C25 1.389542
C25 H54 1.082873
C25 C27 1.387701
C26 H55 1.082877
C26 C28 1.387240
C27 H56 1.082480
C27 C29 1.388402
C28 H57 1.082387
C28 C29 1.388098
C29 H58 1.082000

Solvation input

CPCM Dielectric -0.02464049Eh

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 -1510.06951013 Eh
Nuclear Repulsion 2918.91775396 Eh
Electronic Energy -4428.98726409 Eh
One Electron Energy -7868.88530111 Eh
Two Electron Energy 3439.89803702 Eh
Potential Energy -3013.98164178 Eh
Kinetic Energy 1503.91213164 Eh
Virial Ratio 2.00409424
Dispersion correction -0.032008573 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.38022 23.42201 -0.95821
y 11.49153 -10.30768 1.18385
z 4.15292 -4.93842 -0.78550
μ [Debye] 4.35582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06951013 Eh
Final Single Point Energy -1510.10151871
CPCM Dielectric -0.02464049 Eh
Nuclear Repulsion 2918.91775396 Eh
Dispersion correction -0.032008573 Eh

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