GENERAL INFO

Title: Silafluofen_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404593
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 1.883249
Si1 C9 1.881757
Si1 C8 1.881920
Si1 C5 1.887309
F2 C21 1.341179
O3 C16 1.347511
O3 C22 1.424024
O4 C19 1.361628
O4 C24 1.368968
C5 H31 1.094140
C5 H30 1.096360
C5 C6 1.533085
C6 H32 1.095824
C6 C10 1.531409
C6 H33 1.092446
C7 C11 1.395425
C7 C12 1.398278
C8 H35 1.092135
C8 H36 1.092004
C8 H34 1.092520
C9 H39 1.091903
C9 H38 1.092069
C9 H37 1.092590
C10 H41 1.093637
C10 C13 1.504954
C10 H40 1.092873
C11 H42 1.085116
C11 C14 1.389268
C12 H43 1.084320
C12 C15 1.384228
C13 C17 1.394243
C13 C18 1.390946
C14 C16 1.393792
C14 H44 1.081724
C15 C16 1.395478
C15 H45 1.083596
C17 H46 1.084482
C17 C19 1.385108
C18 C20 1.389301
C18 H47 1.082739
C19 C21 1.387921
C20 H48 1.082744
C20 C21 1.376653
C22 C23 1.512415
C22 H50 1.090708
C22 H49 1.094248
C23 H51 1.088606
C23 H52 1.090385
C23 H53 1.091219
C24 C26 1.389562
C24 C25 1.387460
C25 C27 1.387483
C25 H54 1.082638
C26 C28 1.387592
C26 H55 1.082955
C27 H56 1.082385
C27 C29 1.387941
C28 C29 1.388533
C28 H57 1.082455
C29 H58 1.082016

Solvation input

CPCM Dielectric -0.02333064Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.06842272 Eh
Nuclear Repulsion 3028.31141483 Eh
Electronic Energy -4538.37983754 Eh
One Electron Energy -8088.06623908 Eh
Two Electron Energy 3549.68640153 Eh
Potential Energy -3013.97780438 Eh
Kinetic Energy 1503.90938167 Eh
Virial Ratio 2.00409535
Dispersion correction -0.035277936 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.66293 19.89694 -0.76599
y 10.08871 -10.48046 -0.39176
z -1.28685 0.91608 -0.37078
μ [Debye] 2.38127

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06842272 Eh
Final Single Point Energy -1510.10370065
CPCM Dielectric -0.02333064 Eh
Nuclear Repulsion 3028.31141483 Eh
Dispersion correction -0.035277936 Eh

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