GENERAL INFO

Title: Silafluofen_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444763
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 1.885532
Si1 C9 1.882235
Si1 C8 1.884325
Si1 C5 1.888701
F2 C21 1.341386
O3 C22 1.421886
O3 C16 1.345039
O4 C19 1.358412
O4 C24 1.366975
C5 H31 1.094486
C5 H30 1.095752
C5 C6 1.532836
C6 H32 1.095795
C6 C10 1.536143
C6 H33 1.092687
C7 C11 1.395480
C7 C12 1.399890
C8 H35 1.092399
C8 H36 1.092199
C8 H34 1.092545
C9 H37 1.092018
C9 H39 1.092608
C9 H38 1.091883
C10 H41 1.093047
C10 C13 1.503099
C10 H40 1.092859
C11 H42 1.084951
C11 C14 1.389929
C12 H43 1.084370
C12 C15 1.383088
C13 C17 1.395137
C13 C18 1.389966
C14 C16 1.392752
C14 H44 1.081875
C15 H45 1.083624
C15 C16 1.395587
C17 H46 1.083385
C17 C19 1.385478
C18 C20 1.389549
C18 H47 1.082624
C19 C21 1.391297
C20 H48 1.082654
C20 C21 1.375181
C22 C23 1.508355
C22 H50 1.095419
C22 H49 1.095026
C23 H52 1.090898
C23 H53 1.090638
C23 H51 1.090096
C24 C26 1.390944
C24 C25 1.388740
C25 H54 1.081108
C25 C27 1.389005
C26 H55 1.082981
C26 C28 1.385545
C27 C29 1.386367
C27 H56 1.082414
C28 H57 1.082430
C28 C29 1.389072
C29 H58 1.081996

Solvation input

CPCM Dielectric -0.02140534Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.06854923 Eh
Nuclear Repulsion 3063.81888970 Eh
Electronic Energy -4573.88743893 Eh
One Electron Energy -8157.99269586 Eh
Two Electron Energy 3584.10525693 Eh
Potential Energy -3013.96981905 Eh
Kinetic Energy 1503.90126981 Eh
Virial Ratio 2.00410085
Dispersion correction -0.037484601 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.12578 16.30779 -0.81798
y 14.99004 -15.18873 -0.19869
z -4.40732 3.94035 -0.46697
μ [Debye] 2.44678

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06854923 Eh
Final Single Point Energy -1510.10603383
CPCM Dielectric -0.02140534 Eh
Nuclear Repulsion 3063.8188897 Eh
Dispersion correction -0.037484601 Eh

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