GENERAL INFO

Title: Silafluofen_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407266
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 1.882825
Si1 C7 1.881663
Si1 C9 1.881728
Si1 C5 1.895451
F2 C21 1.340814
O3 C22 1.424648
O3 C16 1.350701
O4 C19 1.367000
O4 C24 1.372922
C5 H31 1.095135
C5 C6 1.533632
C5 H30 1.095413
C6 H33 1.095746
C6 H32 1.093677
C6 C10 1.531325
C7 C11 1.394538
C7 C12 1.400017
C8 H36 1.091482
C8 H34 1.091825
C8 H35 1.091897
C9 H38 1.091758
C9 H39 1.091918
C9 H37 1.091469
C10 H41 1.091642
C10 H40 1.092802
C10 C13 1.500818
C11 H42 1.084794
C11 C14 1.390820
C12 C15 1.382408
C12 H43 1.084515
C13 C18 1.392764
C13 C17 1.391380
C14 H44 1.082233
C14 C16 1.392862
C15 H45 1.083467
C15 C16 1.397012
C17 C19 1.386101
C17 H46 1.084485
C18 C20 1.387720
C18 H47 1.082961
C19 C21 1.385977
C20 C21 1.379135
C20 H48 1.082546
C22 C23 1.513542
C22 H49 1.089912
C22 H50 1.093651
C23 H53 1.089990
C23 H51 1.090592
C23 H52 1.090642
C24 C25 1.387741
C24 C26 1.389463
C25 C27 1.386934
C25 H54 1.082729
C26 C28 1.388126
C26 H55 1.082258
C27 C29 1.388541
C27 H56 1.082123
C28 C29 1.388488
C28 H57 1.082144
C29 H58 1.081611

Solvation input

CPCM Dielectric -0.02541186Eh

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 -1510.05120282 Eh
Nuclear Repulsion 2987.08628413 Eh
Electronic Energy -4497.13748696 Eh
One Electron Energy -8003.85986532 Eh
Two Electron Energy 3506.72237837 Eh
Potential Energy -3013.96267534 Eh
Kinetic Energy 1503.91147251 Eh
Virial Ratio 2.00408251
Dispersion correction -0.035656458 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.81748 17.21247 -0.60501
y 26.72223 -26.08212 0.64012
z 7.74549 -7.04234 0.70315
μ [Debye] 2.86469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05120282 Eh
Final Single Point Energy -1510.08685928
CPCM Dielectric -0.02541186 Eh
Nuclear Repulsion 2987.08628413 Eh
Dispersion correction -0.035656458 Eh

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