GENERAL INFO

Title: Silafluofen_CONF113_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404438
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 1.883580
Si1 C9 1.880702
Si1 C8 1.881315
Si1 C5 1.889349
F2 C21 1.341945
O3 C16 1.349733
O3 C22 1.423666
O4 C24 1.373207
O4 C19 1.369829
C5 C6 1.533802
C5 H31 1.093722
C5 H30 1.096528
C6 C10 1.531891
C6 H33 1.092069
C6 H32 1.095538
C7 C11 1.394928
C7 C12 1.398888
C8 H34 1.091893
C8 H36 1.092033
C8 H35 1.091583
C9 H38 1.091659
C9 H37 1.092046
C9 H39 1.091770
C10 C13 1.504507
C10 H41 1.093136
C10 H40 1.092412
C11 H42 1.085319
C11 C14 1.389379
C12 C15 1.384411
C12 H43 1.084143
C13 C18 1.394347
C13 C17 1.391625
C14 H44 1.081940
C14 C16 1.392853
C15 H45 1.083351
C15 C16 1.395089
C17 H46 1.083579
C17 C19 1.385882
C18 H47 1.082951
C18 C20 1.386747
C19 C21 1.385845
C20 H48 1.082572
C20 C21 1.378489
C22 H49 1.094090
C22 H50 1.094626
C22 C23 1.507699
C23 H52 1.090227
C23 H53 1.089660
C23 H51 1.090270
C24 C26 1.388169
C24 C25 1.388932
C25 H54 1.082710
C25 C27 1.386402
C26 C28 1.388950
C26 H55 1.082511
C27 H56 1.082118
C27 C29 1.389450
C28 H57 1.082389
C28 C29 1.387515
C29 H58 1.081599

Solvation input

CPCM Dielectric -0.02671137Eh

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 -1510.05383081 Eh
Nuclear Repulsion 3014.89774367 Eh
Electronic Energy -4524.95157447 Eh
One Electron Energy -8060.19858295 Eh
Two Electron Energy 3535.24700848 Eh
Potential Energy -3013.96392298 Eh
Kinetic Energy 1503.91009217 Eh
Virial Ratio 2.00408518
Dispersion correction -0.035280605 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.51554 17.98251 -0.53303
y 8.48229 -8.53841 -0.05612
z 11.95628 -11.53361 0.42267
μ [Debye] 1.73499

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05383081 Eh
Final Single Point Energy -1510.08911141
CPCM Dielectric -0.02671137 Eh
Nuclear Repulsion 3014.89774367 Eh
Dispersion correction -0.035280605 Eh

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