GENERAL INFO

Title: Silafluofen_CONF566_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463880
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 C8 1.883773
Si1 C9 1.882325
Si1 C7 1.883143
Si1 C5 1.888684
F2 C21 1.339895
O3 C16 1.349783
O3 C22 1.423305
O4 C24 1.373418
O4 C19 1.371165
C5 H30 1.095705
C5 H31 1.095977
C5 C6 1.526696
C6 H32 1.093230
C6 C10 1.530465
C6 H33 1.093506
C7 C12 1.393195
C7 C11 1.400599
C8 H35 1.091718
C8 H34 1.092535
C8 H36 1.092087
C9 H38 1.091957
C9 H37 1.091621
C9 H39 1.091680
C10 H40 1.092536
C10 H41 1.094423
C10 C13 1.506393
C11 H42 1.084705
C11 C14 1.382368
C12 C15 1.391259
C12 H43 1.084106
C13 C17 1.392310
C13 C18 1.392563
C14 H44 1.083286
C14 C16 1.396529
C15 C16 1.391904
C15 H45 1.081578
C17 H46 1.084249
C17 C19 1.384204
C18 C20 1.388146
C18 H47 1.082660
C19 C21 1.384751
C20 H48 1.082196
C20 C21 1.378344
C22 H50 1.094573
C22 C23 1.507900
C22 H49 1.094702
C23 H51 1.089660
C23 H52 1.090120
C23 H53 1.090104
C24 C26 1.388666
C24 C25 1.389416
C25 C27 1.388747
C25 H54 1.082330
C26 H55 1.082329
C26 C28 1.386571
C27 C29 1.387292
C27 H56 1.082086
C28 H57 1.081877
C28 C29 1.388851
C29 H58 1.081402

Solvation input

CPCM Dielectric -0.02767654Eh

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 -1510.05376222 Eh
Nuclear Repulsion 2918.11396935 Eh
Electronic Energy -4428.16773157 Eh
One Electron Energy -7866.66588944 Eh
Two Electron Energy 3438.49815787 Eh
Potential Energy -3013.97732705 Eh
Kinetic Energy 1503.92356482 Eh
Virial Ratio 2.00407614
Dispersion correction -0.032646432 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.55149 13.15581 -1.39568
y 34.21029 -32.57990 1.63040
z 1.20097 -1.41664 -0.21568
μ [Debye] 5.48264

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05376222 Eh
Final Single Point Energy -1510.08640866
CPCM Dielectric -0.02767654 Eh
Nuclear Repulsion 2918.11396935 Eh
Dispersion correction -0.032646432 Eh

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