GENERAL INFO

Title: Silafluofen_CONF245_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408550
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 1.883637
Si1 C8 1.884297
Si1 C9 1.881436
Si1 C5 1.889302
F2 C21 1.342590
O3 C16 1.350936
O3 C22 1.423435
O4 C19 1.363531
O4 C24 1.372478
C5 H30 1.095617
C5 H31 1.095669
C5 C6 1.526317
C6 C10 1.535232
C6 H33 1.093571
C6 H32 1.094562
C7 C11 1.401244
C7 C12 1.392635
C8 H35 1.092457
C8 H36 1.091560
C8 H34 1.092170
C9 H39 1.091621
C9 H38 1.091897
C9 H37 1.091881
C10 H41 1.092665
C10 C13 1.502061
C10 H40 1.092717
C11 H42 1.085265
C11 C14 1.382355
C12 C15 1.391705
C12 H43 1.084009
C13 C17 1.393989
C13 C18 1.390946
C14 C16 1.396872
C14 H44 1.083515
C15 H45 1.081701
C15 C16 1.391175
C17 H46 1.083766
C17 C19 1.386705
C18 C20 1.388578
C18 H47 1.082564
C19 C21 1.389857
C20 H48 1.082470
C20 C21 1.376238
C22 C23 1.508539
C22 H50 1.093928
C22 H49 1.094378
C23 H51 1.090301
C23 H53 1.089542
C23 H52 1.090674
C24 C26 1.388215
C24 C25 1.389216
C25 C27 1.387951
C25 H54 1.082980
C26 H55 1.082876
C26 C28 1.387278
C27 C29 1.388359
C27 H56 1.081589
C28 C29 1.387998
C28 H57 1.082214
C29 H58 1.081944

Solvation input

CPCM Dielectric -0.02670355Eh

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 -1510.05475044 Eh
Nuclear Repulsion 2886.58356302 Eh
Electronic Energy -4396.63831346 Eh
One Electron Energy -7803.37167339 Eh
Two Electron Energy 3406.73335993 Eh
Potential Energy -3013.94902888 Eh
Kinetic Energy 1503.89427844 Eh
Virial Ratio 2.00409635
Dispersion correction -0.030790889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.38779 14.59075 -0.79704
y 31.65301 -29.84267 1.81034
z -3.00877 1.90379 -1.10498
μ [Debye] 5.75906

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05475044 Eh
Final Single Point Energy -1510.08554133
CPCM Dielectric -0.02670355 Eh
Nuclear Repulsion 2886.58356302 Eh
Dispersion correction -0.030790889 Eh

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