GENERAL INFO

Title: Silafluofen_CONF208_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408560
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 1.884304
Si1 C5 1.893284
Si1 C9 1.881496
Si1 C7 1.882041
F2 C21 1.340834
O3 C22 1.424759
O3 C16 1.352349
O4 C24 1.372608
O4 C19 1.371072
C5 H30 1.095440
C5 C6 1.530980
C5 H31 1.095394
C6 H33 1.094456
C6 H32 1.093130
C6 C10 1.526463
C7 C12 1.400642
C7 C11 1.392229
C8 H35 1.091772
C8 H36 1.092078
C8 H34 1.092200
C9 H39 1.091961
C9 H37 1.091507
C9 H38 1.092237
C10 C13 1.506396
C10 H41 1.093524
C10 H40 1.094943
C11 H42 1.084265
C11 C14 1.391675
C12 H43 1.085437
C12 C15 1.382262
C13 C17 1.392745
C13 C18 1.393522
C14 H44 1.081589
C14 C16 1.391662
C15 H45 1.083745
C15 C16 1.396939
C17 C19 1.384888
C17 H46 1.083199
C18 H47 1.083147
C18 C20 1.386824
C19 C21 1.385524
C20 H48 1.082444
C20 C21 1.377376
C22 H49 1.089598
C22 H50 1.093461
C22 C23 1.513663
C23 H52 1.090506
C23 H53 1.090373
C23 H51 1.090333
C24 C26 1.389732
C24 C25 1.388573
C25 C27 1.389607
C25 H54 1.082850
C26 C28 1.385867
C26 H55 1.082670
C27 C29 1.386935
C27 H56 1.082307
C28 C29 1.389525
C28 H57 1.082142
C29 H58 1.081662

Solvation input

CPCM Dielectric -0.02958208Eh

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 -1510.05122247 Eh
Nuclear Repulsion 3010.28694308 Eh
Electronic Energy -4520.33816555 Eh
One Electron Energy -8051.21737224 Eh
Two Electron Energy 3530.87920669 Eh
Potential Energy -3013.95075191 Eh
Kinetic Energy 1503.89952944 Eh
Virial Ratio 2.00409049
Dispersion correction -0.035673301 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.79898 24.41201 -1.38697
y 8.13302 -6.94782 1.18520
z 11.46924 -11.25177 0.21746
μ [Debye] 4.67005

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05122247 Eh
Final Single Point Energy -1510.08689577
CPCM Dielectric -0.02958208 Eh
Nuclear Repulsion 3010.28694308 Eh
Dispersion correction -0.035673301 Eh

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