GENERAL INFO

Title: Silafluofen_CONF618_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444441
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 C5 1.888542
Si1 C7 1.885337
Si1 C9 1.880777
Si1 C8 1.881812
F2 C21 1.342530
O3 C16 1.348187
O3 C22 1.423936
O4 C24 1.375953
O4 C19 1.361894
C5 C6 1.529403
C5 H31 1.094596
C5 H30 1.096743
C6 C10 1.529795
C6 H33 1.093436
C6 H32 1.094124
C7 C11 1.401333
C7 C12 1.392785
C8 H35 1.091909
C8 H36 1.091711
C8 H34 1.092025
C9 H38 1.091562
C9 H37 1.091835
C9 H39 1.092189
C10 C13 1.504368
C10 H40 1.094510
C10 H41 1.092383
C11 H42 1.084748
C11 C14 1.382617
C12 H43 1.084135
C12 C15 1.391422
C13 C18 1.388810
C13 C17 1.396376
C14 C16 1.397104
C14 H44 1.083468
C15 H45 1.081488
C15 C16 1.391688
C17 H46 1.083460
C17 C19 1.384105
C18 C20 1.390890
C18 H47 1.082399
C19 C21 1.391531
C20 H48 1.082437
C20 C21 1.374824
C22 C23 1.507995
C22 H50 1.094917
C22 H49 1.094614
C23 H51 1.090162
C23 H52 1.090553
C23 H53 1.089625
C24 C26 1.386176
C24 C25 1.388500
C25 C27 1.387701
C25 H54 1.082666
C26 C28 1.387911
C26 H55 1.082421
C27 C29 1.388954
C27 H56 1.082128
C28 H57 1.082304
C28 C29 1.387948
C29 H58 1.081780

Solvation input

CPCM Dielectric -0.02924169Eh

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 -1510.05342622 Eh
Nuclear Repulsion 2888.97484490 Eh
Electronic Energy -4399.02827112 Eh
One Electron Energy -7808.55216446 Eh
Two Electron Energy 3409.52389334 Eh
Potential Energy -3013.96315781 Eh
Kinetic Energy 1503.90973159 Eh
Virial Ratio 2.00408515
Dispersion correction -0.031092660 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.73474 16.05932 -0.67542
y 31.06234 -29.69825 1.36409
z 8.05832 -7.73383 0.32449
μ [Debye] 3.95593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05342622 Eh
Final Single Point Energy -1510.08451888
CPCM Dielectric -0.02924169 Eh
Nuclear Repulsion 2888.9748449 Eh
Dispersion correction -0.031092660 Eh

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