GENERAL INFO

Title: Silafluofen_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415291
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 C8 1.883424
Si1 C7 1.883486
Si1 C9 1.882230
Si1 C5 1.893872
F2 C21 1.341094
O3 C22 1.425110
O3 C16 1.350470
O4 C24 1.371722
O4 C19 1.367186
C5 H30 1.095156
C5 H31 1.096259
C5 C6 1.529396
C6 H33 1.094626
C6 C10 1.531758
C6 H32 1.093699
C7 C11 1.393638
C7 C12 1.400134
C8 H36 1.091875
C8 H34 1.091430
C8 H35 1.091958
C9 H39 1.091654
C9 H38 1.091642
C9 H37 1.092167
C10 H41 1.092000
C10 H40 1.092573
C10 C13 1.503662
C11 H42 1.083943
C11 C14 1.390216
C12 H43 1.084684
C12 C15 1.383272
C13 C18 1.394040
C13 C17 1.390519
C14 C16 1.392456
C14 H44 1.081415
C15 H45 1.083327
C15 C16 1.396731
C17 H46 1.083726
C17 C19 1.388175
C18 H47 1.082954
C18 C20 1.386213
C19 C21 1.385199
C20 H48 1.082272
C20 C21 1.379515
C22 H49 1.089679
C22 C23 1.512942
C22 H50 1.093600
C23 H51 1.090521
C23 H52 1.090167
C23 H53 1.089945
C24 C25 1.388538
C24 C26 1.389144
C25 C27 1.387003
C25 H54 1.082585
C26 H55 1.082043
C26 C28 1.388128
C27 C29 1.388271
C27 H56 1.082064
C28 C29 1.387698
C28 H57 1.082208
C29 H58 1.081522

Solvation input

CPCM Dielectric -0.02795281Eh

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 -1510.05117351 Eh
Nuclear Repulsion 2992.52476970 Eh
Electronic Energy -4502.57594321 Eh
One Electron Energy -8015.81824659 Eh
Two Electron Energy 3513.24230338 Eh
Potential Energy -3013.96616673 Eh
Kinetic Energy 1503.91499322 Eh
Virial Ratio 2.00408014
Dispersion correction -0.034974794 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.13016 17.36307 -0.76709
y 26.85633 -25.46385 1.39248
z -8.73412 7.08799 -1.64613
μ [Debye] 5.81688

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05117351 Eh
Final Single Point Energy -1510.0861483
CPCM Dielectric -0.02795281 Eh
Nuclear Repulsion 2992.5247697 Eh
Dispersion correction -0.034974794 Eh

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