GENERAL INFO

Title: Silafluofen_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444435
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 1.906509
Si1 C8 1.883926
Si1 C7 1.885046
Si1 C9 1.884174
F2 C21 1.340367
O3 C16 1.348840
O3 C22 1.422964
O4 C24 1.370970
O4 C19 1.369886
C5 H30 1.095562
C5 C6 1.529637
C5 H31 1.095332
C6 H32 1.093216
C6 H33 1.094793
C6 C10 1.531519
C7 C12 1.394356
C7 C11 1.399788
C8 H35 1.091926
C8 H36 1.091494
C8 H34 1.092255
C9 H37 1.091686
C9 H39 1.091924
C9 H38 1.091942
C10 H41 1.092723
C10 H40 1.092594
C10 C13 1.503374
C11 H42 1.083955
C11 C14 1.383040
C12 H43 1.085019
C12 C15 1.390279
C13 C17 1.389479
C13 C18 1.394596
C14 H44 1.082978
C14 C16 1.395028
C15 C16 1.393112
C15 H45 1.081627
C17 H46 1.082956
C17 C19 1.386247
C18 H47 1.083093
C18 C20 1.386251
C19 C21 1.383677
C20 H48 1.082228
C20 C21 1.380719
C22 C23 1.508130
C22 H49 1.094576
C22 H50 1.094886
C23 H51 1.089617
C23 H52 1.090128
C23 H53 1.090714
C24 C26 1.390288
C24 C25 1.389640
C25 C27 1.389113
C25 H54 1.082321
C26 H55 1.082911
C26 C28 1.385973
C27 C29 1.387228
C27 H56 1.082170
C28 H57 1.082240
C28 C29 1.389030
C29 H58 1.081522

Solvation input

CPCM Dielectric -0.02960385Eh

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 -1510.05216473 Eh
Nuclear Repulsion 3028.43454588 Eh
Electronic Energy -4538.48671061 Eh
One Electron Energy -8087.56602515 Eh
Two Electron Energy 3549.07931455 Eh
Potential Energy -3013.96040221 Eh
Kinetic Energy 1503.90823748 Eh
Virial Ratio 2.00408531
Dispersion correction -0.036613014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.13067 15.98028 -1.15038
y 22.70243 -22.43843 0.26400
z -2.06092 1.43351 -0.62741
μ [Debye] 3.39757

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05216473 Eh
Final Single Point Energy -1510.08877774
CPCM Dielectric -0.02960385 Eh
Nuclear Repulsion 3028.43454588 Eh
Dispersion correction -0.036613014 Eh

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