GENERAL INFO

Title: Silafluofen_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404516
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 1.888561
Si1 C8 1.881759
Si1 C7 1.885432
Si1 C9 1.884568
F2 C21 1.341676
O3 C22 1.422564
O3 C16 1.346507
O4 C24 1.368155
O4 C19 1.358064
C5 C6 1.532722
C5 H30 1.094675
C5 H31 1.095463
C6 C10 1.537344
C6 H32 1.092738
C6 H33 1.095854
C7 C12 1.395696
C7 C11 1.399620
C8 H34 1.091971
C8 H35 1.092104
C8 H36 1.092608
C9 H37 1.092487
C9 H39 1.092076
C9 H38 1.092548
C10 H41 1.092730
C10 H40 1.093038
C10 C13 1.502479
C11 H42 1.084290
C11 C14 1.383321
C12 H43 1.085040
C12 C15 1.389721
C13 C17 1.395040
C13 C18 1.389563
C14 C16 1.396031
C14 H44 1.083598
C15 C16 1.393212
C15 H45 1.081581
C17 H46 1.083163
C17 C19 1.385175
C18 H47 1.082681
C18 C20 1.389640
C19 C21 1.391584
C20 H48 1.082611
C20 C21 1.374903
C22 H50 1.090634
C22 C23 1.513459
C22 H49 1.093962
C23 H51 1.090617
C23 H52 1.090971
C23 H53 1.090423
C24 C26 1.390052
C24 C25 1.388822
C25 H54 1.081220
C25 C27 1.388247
C26 H55 1.083071
C26 C28 1.386125
C27 H56 1.082529
C27 C29 1.386872
C28 H57 1.082421
C28 C29 1.388596
C29 H58 1.081974

Solvation input

CPCM Dielectric -0.02127707Eh

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 -1510.06610869 Eh
Nuclear Repulsion 3074.22541781 Eh
Electronic Energy -4584.29152650 Eh
One Electron Energy -8178.85655487 Eh
Two Electron Energy 3594.56502837 Eh
Potential Energy -3013.97004355 Eh
Kinetic Energy 1503.90393485 Eh
Virial Ratio 2.00409745
Dispersion correction -0.037658370 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.13612 18.35901 -0.77711
y 11.48384 -11.90211 -0.41827
z 8.57585 -8.25256 0.32329
μ [Debye] 2.38898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06610869 Eh
Final Single Point Energy -1510.10376706
CPCM Dielectric -0.02127707 Eh
Nuclear Repulsion 3074.22541781 Eh
Dispersion correction -0.037658370 Eh

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