GENERAL INFO

Title: Silafluofen_CONF475_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407249
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 1.882469
Si1 C5 1.885120
Si1 C9 1.879459
Si1 C7 1.884408
F2 C21 1.340854
O3 C16 1.349692
O3 C22 1.423079
O4 C19 1.366833
O4 C24 1.374419
C5 H30 1.096475
C5 H31 1.094677
C5 C6 1.530168
C6 H32 1.095830
C6 C10 1.534618
C6 H33 1.093078
C7 C12 1.401270
C7 C11 1.392583
C8 H35 1.091954
C8 H36 1.092238
C8 H34 1.093245
C9 H37 1.092380
C9 H39 1.091721
C9 H38 1.091867
C10 H41 1.092608
C10 H40 1.092648
C10 C13 1.502446
C11 H42 1.084195
C11 C14 1.391740
C12 H43 1.085059
C12 C15 1.381822
C13 C17 1.390596
C13 C18 1.394083
C14 H44 1.081534
C14 C16 1.391897
C15 C16 1.396664
C15 H45 1.083529
C17 H46 1.083885
C17 C19 1.387768
C18 H47 1.082929
C18 C20 1.386469
C19 C21 1.385106
C20 H48 1.082420
C20 C21 1.379742
C22 H50 1.094969
C22 C23 1.507755
C22 H49 1.094715
C23 H53 1.090429
C23 H52 1.090483
C23 H51 1.089902
C24 C25 1.389759
C24 C26 1.386958
C25 H54 1.082599
C25 C27 1.387606
C26 C28 1.387737
C26 H55 1.082521
C27 H56 1.082614
C27 C29 1.388547
C28 H57 1.082030
C28 C29 1.388320
C29 H58 1.081615

Solvation input

CPCM Dielectric -0.02883949Eh

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 -1510.05365518 Eh
Nuclear Repulsion 2917.55641844 Eh
Electronic Energy -4427.61007362 Eh
One Electron Energy -7865.43132261 Eh
Two Electron Energy 3437.82124898 Eh
Potential Energy -3013.96476609 Eh
Kinetic Energy 1503.91111091 Eh
Virial Ratio 2.00408438
Dispersion correction -0.032384852 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.86531 25.02502 -1.84029
y 12.78782 -11.81321 0.97461
z 11.93902 -11.74841 0.19060
μ [Debye] 5.31526

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05365518 Eh
Final Single Point Energy -1510.08604003
CPCM Dielectric -0.02883949 Eh
Nuclear Repulsion 2917.55641844 Eh
Dispersion correction -0.032384852 Eh

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