GENERAL INFO

Title: Acequinocyl_CONF527_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345181
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 C17 1.362341
O1 C27 1.358611
O2 C18 1.213237
O3 C22 1.211994
O4 C27 1.197600
C5 H29 1.093933
C5 C6 1.527633
C5 H30 1.094517
C5 C7 1.531600
C6 H32 1.095342
C6 C8 1.523681
C6 H31 1.094962
C7 C9 1.526553
C7 H34 1.093721
C7 H33 1.094782
C8 H35 1.095803
C8 H36 1.094711
C8 C10 1.524378
C9 H38 1.094067
C9 H37 1.093610
C9 C11 1.524253
C10 C12 1.523352
C10 H40 1.095687
C10 H39 1.096263
C11 H42 1.093486
C11 C13 1.536107
C11 H41 1.091734
C12 H44 1.096182
C12 C14 1.524181
C12 H43 1.094661
C13 H46 1.089779
C13 H45 1.091561
C13 C15 1.498886
C14 H48 1.094769
C14 H47 1.095966
C14 C16 1.526028
C15 C17 1.338655
C15 C18 1.487060
C16 H50 1.093736
C16 C21 1.521773
C16 H49 1.094758
C17 C22 1.481722
C18 C19 1.483622
C19 C23 1.389327
C19 C20 1.396110
C20 C24 1.388966
C20 C22 1.473111
C21 H52 1.090986
C21 H51 1.091413
C21 H53 1.092514
C23 C25 1.386526
C23 H54 1.081681
C24 H55 1.081890
C24 C26 1.385650
C25 H56 1.081889
C25 C26 1.388501
C26 H57 1.081829
C27 C28 1.488666
C28 H59 1.089511
C28 H60 1.086374
C28 H58 1.092127

Solvation input

CPCM Dielectric -0.02770824Eh

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 -1234.89524563 Eh
Nuclear Repulsion 2790.12998906 Eh
Electronic Energy -4025.02523469 Eh
One Electron Energy -7225.93034890 Eh
Two Electron Energy 3200.90511421 Eh
Potential Energy -2464.19497393 Eh
Kinetic Energy 1229.29972830 Eh
Virial Ratio 2.00455179
Dispersion correction -0.035325356 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.36068 16.89581 -0.46487
y 1.75696 -1.86629 -0.10933
z 35.48795 -34.49342 0.99453
μ [Debye] 2.80422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89524563 Eh
Final Single Point Energy -1234.93057099
CPCM Dielectric -0.02770824 Eh
Nuclear Repulsion 2790.12998906 Eh
Dispersion correction -0.035325356 Eh

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