GENERAL INFO

Title: Silafluofen_CONF240_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408552
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 C9 1.884501
Si1 C8 1.881160
Si1 C7 1.881550
Si1 C5 1.893068
F2 C21 1.341994
O3 C16 1.352457
O3 C22 1.424044
O4 C19 1.366826
O4 C24 1.373745
C5 H31 1.095774
C5 C6 1.531567
C5 H30 1.095487
C6 C10 1.527395
C6 H32 1.094510
C6 H33 1.093093
C7 C11 1.400550
C7 C12 1.392511
C8 H36 1.091705
C8 H35 1.092066
C8 H34 1.091738
C9 H38 1.091726
C9 H39 1.092285
C9 H37 1.092037
C10 C13 1.507221
C10 H41 1.094827
C10 H40 1.093788
C11 H42 1.085460
C11 C14 1.382265
C12 H43 1.084163
C12 C15 1.391339
C13 C18 1.394292
C13 C17 1.390679
C14 C16 1.397174
C14 H44 1.083363
C15 H45 1.081672
C15 C16 1.391754
C17 C19 1.388176
C17 H46 1.083000
C18 H47 1.082917
C18 C20 1.385925
C19 C21 1.385080
C20 H48 1.082604
C20 C21 1.378771
C22 H49 1.093535
C22 C23 1.513529
C22 H50 1.089710
C23 H53 1.090333
C23 H51 1.090543
C23 H52 1.090292
C24 C26 1.387148
C24 C25 1.389495
C25 C27 1.387669
C25 H54 1.083169
C26 C28 1.387538
C26 H55 1.082548
C27 H56 1.082155
C27 C29 1.388651
C28 H57 1.082066
C28 C29 1.388175
C29 H58 1.081662

Solvation input

CPCM Dielectric -0.03024763Eh

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 -1510.05057597 Eh
Nuclear Repulsion 3014.32213340 Eh
Electronic Energy -4524.37270937 Eh
One Electron Energy -8059.19483117 Eh
Two Electron Energy 3534.82212180 Eh
Potential Energy -3013.94765460 Eh
Kinetic Energy 1503.89707863 Eh
Virial Ratio 2.00409170
Dispersion correction -0.036144109 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.76665 25.82092 -1.94573
y 10.93464 -10.87213 0.06251
z 2.53021 -2.20647 0.32375
μ [Debye] 5.01616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05057597 Eh
Final Single Point Energy -1510.08672008
CPCM Dielectric -0.03024763 Eh
Nuclear Repulsion 3014.3221334 Eh
Dispersion correction -0.036144109 Eh

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