GENERAL INFO

Title: Silafluofen_CONF441_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444468
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 1.881963
Si1 C7 1.886941
Si1 C9 1.882831
Si1 C5 1.889844
F2 C21 1.340585
O3 C16 1.348548
O3 C22 1.422447
O4 C19 1.368176
O4 C24 1.370673
C5 H31 1.095113
C5 H30 1.095010
C5 C6 1.530177
C6 H32 1.094320
C6 C10 1.524493
C6 H33 1.092441
C7 C12 1.401904
C7 C11 1.394310
C8 H36 1.091688
C8 H34 1.091463
C8 H35 1.092068
C9 H37 1.091942
C9 H39 1.091611
C9 H38 1.092215
C10 C13 1.508560
C10 H41 1.094895
C10 H40 1.093410
C11 H42 1.084135
C11 C14 1.391180
C12 H43 1.084282
C12 C15 1.382973
C13 C18 1.395056
C13 C17 1.390942
C14 H44 1.081561
C14 C16 1.392423
C15 C16 1.396430
C15 H45 1.083364
C17 H46 1.083678
C17 C19 1.387027
C18 C20 1.385688
C18 H47 1.083018
C19 C21 1.384114
C20 H48 1.082417
C20 C21 1.379908
C22 C23 1.508388
C22 H49 1.094629
C22 H50 1.094996
C23 H51 1.089580
C23 H53 1.090180
C23 H52 1.090700
C24 C26 1.388633
C24 C25 1.390977
C25 H54 1.082790
C25 C27 1.384716
C26 H55 1.081499
C26 C28 1.390050
C27 H56 1.082136
C27 C29 1.389440
C28 H57 1.082219
C28 C29 1.386144
C29 H58 1.081756

Solvation input

CPCM Dielectric -0.02985517Eh

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 -1510.05294405 Eh
Nuclear Repulsion 2969.20825286 Eh
Electronic Energy -4479.26119691 Eh
One Electron Energy -7969.45951462 Eh
Two Electron Energy 3490.19831771 Eh
Potential Energy -3013.95679710 Eh
Kinetic Energy 1503.90385305 Eh
Virial Ratio 2.00408875
Dispersion correction -0.033758937 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.71274 13.96162 -0.75112
y 26.67183 -26.03332 0.63851
z -0.28022 0.01861 -0.26160
μ [Debye] 2.59252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05294405 Eh
Final Single Point Energy -1510.08670299
CPCM Dielectric -0.02985517 Eh
Nuclear Repulsion 2969.20825286 Eh
Dispersion correction -0.033758937 Eh

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