GENERAL INFO

Title: Acequinocyl_CONF474_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345190
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 1.356992
O1 C17 1.363517
O2 C18 1.212937
O3 C22 1.211501
O4 C27 1.198833
C5 H29 1.095850
C5 C6 1.526109
C5 H30 1.094008
C5 C7 1.524765
C6 H32 1.094853
C6 C8 1.524193
C6 H31 1.096182
C7 C9 1.524863
C7 H34 1.094818
C7 H33 1.095210
C8 H36 1.095972
C8 H35 1.094580
C8 C10 1.523768
C9 H37 1.094721
C9 C11 1.524906
C9 H38 1.094534
C10 H39 1.095796
C10 H40 1.095671
C10 C12 1.523325
C11 H41 1.093809
C11 C13 1.537041
C11 H42 1.091601
C12 H43 1.095690
C12 H44 1.095719
C12 C14 1.523461
C13 H46 1.092104
C13 C15 1.497033
C13 H45 1.089463
C14 H47 1.095812
C14 H48 1.095709
C14 C16 1.523368
C15 C17 1.339317
C15 C18 1.488724
C16 H49 1.094597
C16 H50 1.094574
C16 C21 1.521144
C17 C22 1.484414
C18 C19 1.482839
C19 C23 1.389354
C19 C20 1.395422
C20 C24 1.389216
C20 C22 1.473559
C21 H51 1.092012
C21 H53 1.092075
C21 H52 1.091235
C23 H54 1.081697
C23 C25 1.386667
C24 H55 1.081850
C24 C26 1.385789
C25 H56 1.081924
C25 C26 1.388441
C26 H57 1.081851
C27 C28 1.489020
C28 H58 1.092674
C28 H60 1.088487
C28 H59 1.086667

Solvation input

CPCM Dielectric -0.02652110Eh

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 -1234.90047705 Eh
Nuclear Repulsion 2538.47370868 Eh
Electronic Energy -3773.37418573 Eh
One Electron Energy -6722.84554490 Eh
Two Electron Energy 2949.47135917 Eh
Potential Energy -2464.18674939 Eh
Kinetic Energy 1229.28627234 Eh
Virial Ratio 2.00456704
Dispersion correction -0.029341817 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -46.12466 46.44875 0.32409
y -42.09828 41.92773 -0.17055
z 56.24999 -56.31557 -0.06559
μ [Debye] 0.94568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.90047705 Eh
Final Single Point Energy -1234.92981887
CPCM Dielectric -0.0265211 Eh
Nuclear Repulsion 2538.47370868 Eh
Dispersion correction -0.029341817 Eh

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