GENERAL INFO

Title: Silafluofen_CONF294_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404579
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 1.884158
Si1 C9 1.884272
Si1 C8 1.881699
Si1 C5 1.891657
F2 C21 1.339643
O3 C22 1.422559
O3 C16 1.347480
O4 C24 1.368438
O4 C19 1.364632
C5 H30 1.095679
C5 H31 1.097148
C5 C6 1.526103
C6 H33 1.093767
C6 C10 1.531792
C6 H32 1.094398
C7 C11 1.399018
C7 C12 1.395896
C8 H34 1.091952
C8 H35 1.091925
C8 H36 1.092651
C9 H39 1.092176
C9 H38 1.092242
C9 H37 1.092704
C10 H41 1.094112
C10 H40 1.092874
C10 C13 1.503344
C11 H42 1.084221
C11 C14 1.383961
C12 H43 1.084635
C12 C15 1.389325
C13 C18 1.391637
C13 C17 1.392515
C14 H44 1.083761
C14 C16 1.395736
C15 H45 1.081703
C15 C16 1.393148
C17 H46 1.084645
C17 C19 1.384416
C18 C20 1.389014
C18 H47 1.082981
C19 C21 1.386572
C20 H48 1.082689
C20 C21 1.378103
C22 H50 1.090280
C22 C23 1.513366
C22 H49 1.094119
C23 H51 1.090983
C23 H52 1.090349
C23 H53 1.090671
C24 C26 1.388796
C24 C25 1.389716
C25 H54 1.082791
C25 C27 1.387877
C26 C28 1.386811
C26 H55 1.083095
C27 H56 1.082064
C27 C29 1.387933
C28 H57 1.082522
C28 C29 1.388912
C29 H58 1.082137

Solvation input

CPCM Dielectric -0.02396812Eh

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 -1510.06936648 Eh
Nuclear Repulsion 2916.39167282 Eh
Electronic Energy -4426.46103930 Eh
One Electron Energy -7863.07420045 Eh
Two Electron Energy 3436.61316115 Eh
Potential Energy -3013.97938274 Eh
Kinetic Energy 1503.91001626 Eh
Virial Ratio 2.00409556
Dispersion correction -0.032191875 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.56682 16.69322 -0.87360
y 33.32358 -32.01415 1.30943
z -1.58585 0.73703 -0.84882
μ [Debye] 4.54569

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06936648 Eh
Final Single Point Energy -1510.10155835
CPCM Dielectric -0.02396812 Eh
Nuclear Repulsion 2916.39167282 Eh
Dispersion correction -0.032191875 Eh

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