GENERAL INFO

Title: Silafluofen_CONF476_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404525
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 C9 1.882455
Si1 C7 1.882500
Si1 C8 1.885255
Si1 C5 1.895709
F2 C21 1.341251
O3 C22 1.420860
O3 C16 1.345743
O4 C24 1.369804
O4 C19 1.362938
C5 H30 1.095816
C5 H31 1.095825
C5 C6 1.529497
C6 H33 1.094504
C6 H32 1.093576
C6 C10 1.527022
C7 C11 1.392156
C7 C12 1.400964
C8 H36 1.092244
C8 H35 1.092509
C8 H34 1.092495
C9 H39 1.092530
C9 H37 1.091773
C9 H38 1.092496
C10 H40 1.095294
C10 H41 1.093451
C10 C13 1.507174
C11 C14 1.391824
C11 H42 1.084254
C12 C15 1.381234
C12 H43 1.085201
C13 C18 1.392746
C13 C17 1.391868
C14 H44 1.081912
C14 C16 1.391635
C15 H45 1.083675
C15 C16 1.397320
C17 C19 1.387748
C17 H46 1.083741
C18 C20 1.386694
C18 H47 1.082526
C19 C21 1.386868
C20 C21 1.378155
C20 H48 1.082791
C22 H49 1.095236
C22 H50 1.095508
C22 C23 1.508727
C23 H53 1.090162
C23 H52 1.090594
C23 H51 1.090604
C24 C25 1.387370
C24 C26 1.389783
C25 H54 1.082928
C25 C27 1.387744
C26 H55 1.082881
C26 C28 1.387282
C27 C29 1.387979
C27 H56 1.082442
C28 H57 1.082481
C28 C29 1.388498
C29 H58 1.082058

Solvation input

CPCM Dielectric -0.02444937Eh

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 -1510.06911635 Eh
Nuclear Repulsion 2892.82278041 Eh
Electronic Energy -4402.89189677 Eh
One Electron Energy -7816.31884696 Eh
Two Electron Energy 3413.42695019 Eh
Potential Energy -3013.97100957 Eh
Kinetic Energy 1503.90189322 Eh
Virial Ratio 2.00410081
Dispersion correction -0.031603470 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.68561 23.93553 -0.75008
y 16.86939 -15.29385 1.57555
z 3.90264 -4.59734 -0.69469
μ [Debye] 4.77396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06911635 Eh
Final Single Point Energy -1510.10071982
CPCM Dielectric -0.02444937 Eh
Nuclear Repulsion 2892.82278041 Eh
Dispersion correction -0.031603470 Eh

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