GENERAL INFO

Title: Silafluofen_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408526
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 1.883755
Si1 C8 1.881590
Si1 C9 1.880321
Si1 C5 1.887295
F2 C21 1.341497
O3 C22 1.424776
O3 C16 1.350865
O4 C24 1.369534
O4 C19 1.366259
C5 H31 1.093616
C5 H30 1.095792
C5 C6 1.536301
C6 C10 1.533260
C6 H33 1.091875
C6 H32 1.095955
C7 C12 1.395215
C7 C11 1.398848
C8 H36 1.092047
C8 H34 1.091614
C8 H35 1.091995
C9 H38 1.091821
C9 H37 1.091649
C9 H39 1.092044
C10 H40 1.092412
C10 H41 1.092786
C10 C13 1.503279
C11 C14 1.384158
C11 H42 1.084027
C12 H43 1.084868
C12 C15 1.389762
C13 C18 1.390313
C13 C17 1.395120
C14 H44 1.083387
C14 C16 1.395074
C15 H45 1.081499
C15 C16 1.393274
C17 H46 1.084036
C17 C19 1.382644
C18 C20 1.390022
C18 H47 1.082590
C19 C21 1.389696
C20 C21 1.375124
C20 H48 1.082303
C22 C23 1.513519
C22 H50 1.092615
C22 H49 1.089907
C23 H51 1.090223
C23 H53 1.090496
C23 H52 1.089917
C24 C26 1.390146
C24 C25 1.388349
C25 C27 1.389338
C25 H54 1.082758
C26 C28 1.385650
C26 H55 1.082694
C27 H56 1.082257
C27 C29 1.387176
C28 C29 1.389412
C28 H57 1.082273
C29 H58 1.081705

Solvation input

CPCM Dielectric -0.02772309Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05199361 Eh
Nuclear Repulsion 3041.43951345 Eh
Electronic Energy -4551.49150706 Eh
One Electron Energy -8114.60454963 Eh
Two Electron Energy 3563.11304257 Eh
Potential Energy -3013.96633727 Eh
Kinetic Energy 1503.91434365 Eh
Virial Ratio 2.00408112
Dispersion correction -0.036117178 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.69062 20.15068 -0.53993
y 8.55368 -9.60269 -1.04901
z 5.45751 -5.19920 0.25831
μ [Debye] 3.06988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05199361 Eh
Final Single Point Energy -1510.08811079
CPCM Dielectric -0.02772309 Eh
Nuclear Repulsion 3041.43951345 Eh
Dispersion correction -0.036117178 Eh

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