GENERAL INFO

Title: Silafluofen_CONF213_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408558
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 1.881783
Si1 C8 1.882036
Si1 C9 1.881142
Si1 C5 1.895369
F2 C21 1.339574
O3 C16 1.348615
O3 C22 1.424236
O4 C24 1.370667
O4 C19 1.371028
C5 H30 1.095477
C5 C6 1.534271
C5 H31 1.095214
C6 H33 1.095724
C6 H32 1.093798
C6 C10 1.530018
C7 C12 1.393579
C7 C11 1.400562
C8 H35 1.092159
C8 H34 1.091631
C8 H36 1.092245
C9 H39 1.091931
C9 H37 1.092105
C9 H38 1.091642
C10 C13 1.501144
C10 H40 1.092976
C10 H41 1.092220
C11 H42 1.084334
C11 C14 1.382502
C12 H43 1.084190
C12 C15 1.391573
C13 C18 1.392077
C13 C17 1.392894
C14 H44 1.083255
C14 C16 1.397001
C15 C16 1.392265
C15 H45 1.081701
C17 C19 1.382821
C17 H46 1.084301
C18 C20 1.388677
C18 H47 1.082964
C19 C21 1.385485
C20 C21 1.378300
C20 H48 1.082296
C22 H49 1.095479
C22 H50 1.094457
C22 C23 1.507757
C23 H52 1.090040
C23 H53 1.090402
C23 H51 1.089678
C24 C26 1.390396
C24 C25 1.388213
C25 C27 1.390277
C25 H54 1.081834
C26 H55 1.082707
C26 C28 1.385536
C27 C29 1.386280
C27 H56 1.082158
C28 C29 1.389704
C28 H57 1.082129
C29 H58 1.081490

Solvation input

CPCM Dielectric -0.02481367Eh

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 -1510.05345977 Eh
Nuclear Repulsion 2937.13822101 Eh
Electronic Energy -4447.19168079 Eh
One Electron Energy -7904.42377186 Eh
Two Electron Energy 3457.23209107 Eh
Potential Energy -3013.97303854 Eh
Kinetic Energy 1503.91957877 Eh
Virial Ratio 2.00407860
Dispersion correction -0.033440151 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.76788 18.20805 -0.55983
y 23.71819 -23.35083 0.36735
z 3.58183 -3.75038 -0.16855
μ [Debye] 1.75506

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05345977 Eh
Final Single Point Energy -1510.08689992
CPCM Dielectric -0.02481367 Eh
Nuclear Repulsion 2937.13822101 Eh
Dispersion correction -0.033440151 Eh

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