GENERAL INFO

Title: Silafluofen_CONF236_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415371
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 1.885630
Si1 C8 1.883418
Si1 C9 1.881132
Si1 C5 1.887126
F2 C21 1.339924
O3 C22 1.423933
O3 C16 1.350533
O4 C24 1.369706
O4 C19 1.367169
C5 H31 1.095177
C5 H30 1.095922
C5 C6 1.528094
C6 H33 1.093106
C6 C10 1.531905
C6 H32 1.093976
C7 C11 1.395237
C7 C12 1.398952
C8 H35 1.091929
C8 H36 1.091717
C8 H34 1.092175
C9 H37 1.091655
C9 H39 1.091712
C9 H38 1.092135
C10 H41 1.093776
C10 C13 1.504799
C10 H40 1.092402
C11 H42 1.084862
C11 C14 1.389983
C12 C15 1.383899
C12 H43 1.084096
C13 C18 1.391521
C13 C17 1.393932
C14 H44 1.082030
C14 C16 1.393491
C15 H45 1.083350
C15 C16 1.395453
C17 H46 1.084251
C17 C19 1.384939
C18 C20 1.388587
C18 H47 1.082639
C19 C21 1.386794
C20 H48 1.082319
C20 C21 1.377186
C22 H50 1.094827
C22 H49 1.093821
C22 C23 1.507879
C23 H51 1.090164
C23 H52 1.090206
C23 H53 1.089950
C24 C25 1.389444
C24 C26 1.388751
C25 C27 1.385861
C25 H54 1.082959
C26 C28 1.389156
C26 H55 1.082023
C27 H56 1.082525
C27 C29 1.389059
C28 C29 1.387394
C28 H57 1.082092
C29 H58 1.081615

Solvation input

CPCM Dielectric -0.02677038Eh

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 -1510.05339976 Eh
Nuclear Repulsion 2922.04624147 Eh
Electronic Energy -4432.09964122 Eh
One Electron Energy -7873.99650034 Eh
Two Electron Energy 3441.89685912 Eh
Potential Energy -3013.97110797 Eh
Kinetic Energy 1503.91770822 Eh
Virial Ratio 2.00407981
Dispersion correction -0.032257677 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.60126 14.28009 -0.32116
y 21.54065 -21.70988 -0.16923
z -3.99436 2.86806 -1.12630
μ [Debye] 3.00785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05339976 Eh
Final Single Point Energy -1510.08565743
CPCM Dielectric -0.02677038 Eh
Nuclear Repulsion 2922.04624147 Eh
Dispersion correction -0.032257677 Eh

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