GENERAL INFO

Title: Silafluofen_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404522
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 1.883505
Si1 C8 1.883485
Si1 C9 1.882388
Si1 C5 1.900802
F2 C21 1.340599
O3 C16 1.344276
O3 C22 1.422220
O4 C19 1.366407
O4 C24 1.366676
C5 C6 1.529873
C5 H30 1.095757
C5 H31 1.096111
C6 H33 1.095004
C6 C10 1.533139
C6 H32 1.093636
C7 C11 1.394793
C7 C12 1.399398
C8 H35 1.092485
C8 H36 1.092020
C8 H34 1.092448
C9 H37 1.091896
C9 H39 1.092264
C9 H38 1.092528
C10 H41 1.092675
C10 H40 1.092663
C10 C13 1.503783
C11 H42 1.084947
C11 C14 1.390546
C12 H43 1.084406
C12 C15 1.382286
C13 C18 1.392700
C13 C17 1.392877
C14 C16 1.393627
C14 H44 1.081938
C15 C16 1.396351
C15 H45 1.083599
C17 H46 1.082541
C17 C19 1.383878
C18 C20 1.388239
C18 H47 1.083276
C19 C21 1.387040
C20 C21 1.378163
C20 H48 1.082615
C22 H49 1.094533
C22 H50 1.095503
C22 C23 1.508441
C23 H53 1.090312
C23 H51 1.090812
C23 H52 1.090100
C24 C25 1.390063
C24 C26 1.388367
C25 C27 1.385745
C25 H54 1.083052
C26 H55 1.082808
C26 C28 1.389194
C27 C29 1.389481
C27 H56 1.082513
C28 C29 1.387010
C28 H57 1.082527
C29 H58 1.081949

Solvation input

CPCM Dielectric -0.02171287Eh

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 -1510.06979193 Eh
Nuclear Repulsion 2994.12440869 Eh
Electronic Energy -4504.19420062 Eh
One Electron Energy -8018.81221294 Eh
Two Electron Energy 3514.61801232 Eh
Potential Energy -3013.98126770 Eh
Kinetic Energy 1503.91147577 Eh
Virial Ratio 2.00409487
Dispersion correction -0.034971083 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.17845 16.84646 -0.33199
y 19.20317 -19.07032 0.13284
z 1.74578 -1.98006 -0.23428
μ [Debye] 1.08660

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06979193 Eh
Final Single Point Energy -1510.10476302
CPCM Dielectric -0.02171287 Eh
Nuclear Repulsion 2994.12440869 Eh
Dispersion correction -0.034971083 Eh

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