GENERAL INFO

Title: Silafluofen_CONF368_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408516
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 1.883753
Si1 C9 1.881332
Si1 C8 1.880030
Si1 C5 1.888078
F2 C21 1.341212
O3 C16 1.347470
O3 C22 1.424038
O4 C24 1.373710
O4 C19 1.364084
C5 H31 1.095074
C5 H30 1.096212
C5 C6 1.527763
C6 H32 1.094491
C6 C10 1.527859
C6 H33 1.092769
C7 C11 1.393840
C7 C12 1.401221
C8 H35 1.091725
C8 H36 1.091697
C8 H34 1.092160
C9 H37 1.091538
C9 H39 1.091876
C9 H38 1.092362
C10 H41 1.094379
C10 C13 1.506967
C10 H40 1.092634
C11 H42 1.084392
C11 C14 1.391099
C12 H43 1.084305
C12 C15 1.382896
C13 C17 1.395380
C13 C18 1.390550
C14 H44 1.081676
C14 C16 1.392117
C15 H45 1.083366
C15 C16 1.396612
C17 H46 1.083700
C17 C19 1.385444
C18 H47 1.082606
C18 C20 1.389648
C19 C21 1.389644
C20 H48 1.082553
C20 C21 1.375501
C22 C23 1.507756
C22 H50 1.094590
C22 H49 1.094792
C23 H52 1.089678
C23 H51 1.090243
C23 H53 1.090779
C24 C25 1.386637
C24 C26 1.389104
C25 H54 1.082784
C25 C27 1.387955
C26 C28 1.387448
C26 H55 1.082384
C27 H56 1.082194
C27 C29 1.387794
C28 C29 1.388855
C28 H57 1.082027
C29 H58 1.081663

Solvation input

CPCM Dielectric -0.02865127Eh

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 -1510.05384741 Eh
Nuclear Repulsion 2952.34715603 Eh
Electronic Energy -4462.40100344 Eh
One Electron Energy -7935.67922074 Eh
Two Electron Energy 3473.27821731 Eh
Potential Energy -3013.96799529 Eh
Kinetic Energy 1503.91414788 Eh
Virial Ratio 2.00408248
Dispersion correction -0.032502204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.61907 15.87788 -0.74119
y 23.17191 -22.69138 0.48053
z -0.74808 0.44434 -0.30374
μ [Debye] 2.37428

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05384741 Eh
Final Single Point Energy -1510.08634961
CPCM Dielectric -0.02865127 Eh
Nuclear Repulsion 2952.34715603 Eh
Dispersion correction -0.032502204 Eh

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