GENERAL INFO

Title: Silafluofen_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415357
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 1.883086
Si1 C7 1.881720
Si1 C9 1.881072
Si1 C5 1.895134
F2 C21 1.340405
O3 C16 1.349226
O3 C22 1.424325
O4 C19 1.367804
O4 C24 1.369157
C5 C6 1.529254
C5 H31 1.095730
C5 H30 1.095770
C6 H32 1.093261
C6 H33 1.094605
C6 C10 1.530790
C7 C12 1.393164
C7 C11 1.400167
C8 H35 1.092224
C8 H36 1.091694
C8 H34 1.092015
C9 H39 1.091892
C9 H38 1.091729
C9 H37 1.092173
C10 H41 1.092798
C10 C13 1.504010
C10 H40 1.093321
C11 H42 1.084934
C11 C14 1.383344
C12 H43 1.084209
C12 C15 1.390663
C13 C18 1.394773
C13 C17 1.390342
C14 C16 1.397286
C14 H44 1.083647
C15 H45 1.081766
C15 C16 1.392171
C17 H46 1.083384
C17 C19 1.388538
C18 H47 1.083006
C18 C20 1.385268
C19 C21 1.384470
C20 H48 1.082331
C20 C21 1.380125
C22 H50 1.089445
C22 H49 1.093447
C22 C23 1.513626
C23 H53 1.090003
C23 H51 1.090274
C23 H52 1.090353
C24 C25 1.388562
C24 C26 1.390637
C25 H54 1.081501
C25 C27 1.390330
C26 H55 1.082819
C26 C28 1.384881
C27 H56 1.082234
C27 C29 1.386309
C28 H57 1.082097
C28 C29 1.389606
C29 H58 1.081538

Solvation input

CPCM Dielectric -0.02834135Eh

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 -1510.05162556 Eh
Nuclear Repulsion 3017.09272737 Eh
Electronic Energy -4527.14435293 Eh
One Electron Energy -8065.37108117 Eh
Two Electron Energy 3538.22672824 Eh
Potential Energy -3013.97118344 Eh
Kinetic Energy 1503.91955788 Eh
Virial Ratio 2.00407739
Dispersion correction -0.035962425 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.13982 18.26443 -0.87538
y 28.76350 -27.44064 1.32286
z -3.23304 1.76562 -1.46743
μ [Debye] 5.49263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05162556 Eh
Final Single Point Energy -1510.08758799
CPCM Dielectric -0.02834135 Eh
Nuclear Repulsion 3017.09272737 Eh
Dispersion correction -0.035962425 Eh

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