GENERAL INFO

Title: Silafluofen_CONF509_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408656
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 1.888936
Si1 C8 1.884051
Si1 C7 1.882811
Si1 C9 1.885462
F2 C21 1.339959
O3 C16 1.347645
O3 C22 1.422624
O4 C19 1.365058
O4 C24 1.370301
C5 H31 1.095121
C5 H30 1.095151
C5 C6 1.532101
C6 H32 1.093912
C6 C10 1.527407
C6 H33 1.092922
C7 C11 1.394745
C7 C12 1.398886
C8 H34 1.092173
C8 H36 1.092710
C8 H35 1.092445
C9 H37 1.092349
C9 H38 1.093048
C9 H39 1.092142
C10 C13 1.509317
C10 H41 1.095074
C10 H40 1.093732
C11 C14 1.389331
C11 H42 1.084591
C12 H43 1.084300
C12 C15 1.383898
C13 C18 1.394604
C13 C17 1.390649
C14 C16 1.393762
C14 H44 1.081836
C15 C16 1.396283
C15 H45 1.083679
C17 H46 1.083439
C17 C19 1.386639
C18 H47 1.083280
C18 C20 1.386489
C19 C21 1.383885
C20 H48 1.082634
C20 C21 1.379989
C22 H49 1.090236
C22 H50 1.094095
C22 C23 1.513875
C23 H53 1.090547
C23 H51 1.090905
C23 H52 1.090568
C24 C26 1.387990
C24 C25 1.390302
C25 H54 1.082825
C25 C27 1.388118
C26 H55 1.082903
C26 C28 1.387527
C27 H56 1.082955
C27 C29 1.388031
C28 H57 1.082478
C28 C29 1.388067
C29 H58 1.082161

Solvation input

CPCM Dielectric -0.02386919Eh

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 -1510.06647611 Eh
Nuclear Repulsion 2943.28801576 Eh
Electronic Energy -4453.35449187 Eh
One Electron Energy -7916.75535610 Eh
Two Electron Energy 3463.40086423 Eh
Potential Energy -3013.96347086 Eh
Kinetic Energy 1503.89699475 Eh
Virial Ratio 2.00410233
Dispersion correction -0.034533517 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.83046 11.13518 -0.69527
y 29.28006 -28.05254 1.22752
z -0.16409 0.14605 -0.01804
μ [Debye] 3.58613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06647611 Eh
Final Single Point Energy -1510.10100962
CPCM Dielectric -0.02386919 Eh
Nuclear Repulsion 2943.28801576 Eh
Dispersion correction -0.034533517 Eh

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