GENERAL INFO

Title: Acequinocyl_CONF376_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345209
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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
O1 C27 1.356024
O1 C17 1.363471
O2 C18 1.212954
O3 C22 1.211244
O4 C27 1.198442
C5 H29 1.094608
C5 C6 1.527975
C5 H30 1.094694
C5 C7 1.527707
C6 H32 1.094005
C6 C8 1.524222
C6 H31 1.094894
C7 H34 1.094764
C7 C9 1.523695
C7 H33 1.094843
C8 H35 1.095978
C8 H36 1.094854
C8 C10 1.523750
C9 H38 1.092359
C9 C11 1.522540
C9 H37 1.095780
C10 C12 1.523298
C10 H40 1.095854
C10 H39 1.095318
C11 H42 1.092643
C11 H41 1.093005
C11 C13 1.535992
C12 C14 1.524637
C12 H43 1.095079
C12 H44 1.096220
C13 C15 1.496687
C13 H46 1.092056
C13 H45 1.089810
C14 C16 1.525986
C14 H47 1.096074
C14 H48 1.094981
C15 C18 1.487927
C15 C17 1.339473
C16 C21 1.521823
C16 H49 1.094752
C16 H50 1.093624
C17 C22 1.484013
C18 C19 1.481637
C19 C23 1.389087
C19 C20 1.395469
C20 C24 1.388952
C20 C22 1.474384
C21 H53 1.092315
C21 H52 1.091094
C21 H51 1.091473
C23 H54 1.081780
C23 C25 1.386424
C24 C26 1.386066
C24 H55 1.081912
C25 H56 1.081892
C25 C26 1.388498
C26 H57 1.081790
C27 C28 1.489146
C28 H58 1.088871
C28 H59 1.092467
C28 H60 1.086554

Solvation input

CPCM Dielectric -0.02602006Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1234.89741260 Eh
Nuclear Repulsion 2771.99846600 Eh
Electronic Energy -4006.89587860 Eh
One Electron Energy -7190.50450719 Eh
Two Electron Energy 3183.60862859 Eh
Potential Energy -2464.20291739 Eh
Kinetic Energy 1229.30550479 Eh
Virial Ratio 2.00454883
Dispersion correction -0.033340593 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.11383 16.29237 0.17854
y -7.14618 7.26058 0.11440
z 33.78856 -34.00656 -0.21800
μ [Debye] 0.77301

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8974126 Eh
Final Single Point Energy -1234.9307532
CPCM Dielectric -0.02602006 Eh
Nuclear Repulsion 2771.998466 Eh
Dispersion correction -0.033340593 Eh

Report data Creative Commons License
This HTML file Creative Commons License