GENERAL INFO

Title: Silafluofen_CONF104_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408793
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 1.881572
Si1 C9 1.882082
Si1 C8 1.881110
Si1 C5 1.889923
F2 C21 1.341318
O3 C16 1.348745
O3 C22 1.423222
O4 C24 1.369132
O4 C19 1.362386
C5 C6 1.531846
C5 H30 1.094491
C5 H31 1.096234
C6 C10 1.534301
C6 H32 1.092825
C6 H33 1.095093
C7 C11 1.392806
C7 C12 1.400654
C8 H36 1.091876
C8 H34 1.092131
C8 H35 1.092649
C9 H39 1.092353
C9 H38 1.092063
C9 H37 1.092473
C10 H41 1.092846
C10 H40 1.093474
C10 C13 1.503644
C11 H42 1.084402
C11 C14 1.390837
C12 C15 1.382029
C12 H43 1.085146
C13 C18 1.390462
C13 C17 1.394897
C14 H44 1.081873
C14 C16 1.392124
C15 C16 1.396599
C15 H45 1.083595
C17 H46 1.084450
C17 C19 1.384084
C18 C20 1.389271
C18 H47 1.082836
C19 C21 1.390716
C20 H48 1.082632
C20 C21 1.376003
C22 C23 1.514296
C22 H49 1.094270
C22 H50 1.090093
C23 H53 1.090361
C23 H51 1.091077
C23 H52 1.090274
C24 C25 1.388407
C24 C26 1.388141
C25 H54 1.082747
C25 C27 1.386451
C26 H55 1.083298
C26 C28 1.388669
C27 C29 1.388631
C27 H56 1.082487
C28 H57 1.082492
C28 C29 1.387755
C29 H58 1.082043

Solvation input

CPCM Dielectric -0.02364757Eh

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 -1510.06764280 Eh
Nuclear Repulsion 3005.31054176 Eh
Electronic Energy -4515.37818456 Eh
One Electron Energy -8042.07045683 Eh
Two Electron Energy 3526.69227226 Eh
Potential Energy -3013.97851958 Eh
Kinetic Energy 1503.91087678 Eh
Virial Ratio 2.00409384
Dispersion correction -0.034917583 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.09009 17.78803 -0.30205
y 3.14190 -3.94564 -0.80374
z 19.81198 -18.77788 1.03411
μ [Debye] 3.41643

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0676428 Eh
Final Single Point Energy -1510.10256038
CPCM Dielectric -0.02364757 Eh
Nuclear Repulsion 3005.31054176 Eh
Dispersion correction -0.034917583 Eh

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