GENERAL INFO

Title: Acequinocyl_CONF292_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345230
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 1.363939
O1 C27 1.356877
O2 C18 1.212662
O3 C22 1.212153
O4 C27 1.198375
C5 H30 1.094857
C5 C6 1.528068
C5 H29 1.094946
C5 C7 1.528010
C6 H31 1.093673
C6 H32 1.094980
C6 C8 1.525483
C7 H33 1.094627
C7 H34 1.094665
C7 C9 1.523048
C8 C10 1.526794
C8 H36 1.095089
C8 H35 1.095266
C9 H37 1.094748
C9 H38 1.095107
C9 C11 1.522420
C10 C12 1.524848
C10 H40 1.096121
C10 H39 1.094792
C11 H42 1.093534
C11 H41 1.092946
C11 C13 1.536603
C12 C14 1.524343
C12 H43 1.094280
C12 H44 1.095290
C13 C15 1.498221
C13 H46 1.089565
C13 H45 1.091098
C14 H47 1.096168
C14 C16 1.526288
C14 H48 1.094809
C15 C17 1.337638
C15 C18 1.488437
C16 H49 1.095023
C16 H50 1.093652
C16 C21 1.522210
C17 C22 1.481634
C18 C19 1.482702
C19 C23 1.388985
C19 C20 1.395933
C20 C22 1.473316
C20 C24 1.389037
C21 H51 1.091421
C21 H53 1.092628
C21 H52 1.090496
C23 C25 1.386352
C23 H54 1.081679
C24 C26 1.386066
C24 H55 1.081818
C25 H56 1.081978
C25 C26 1.388350
C26 H57 1.081888
C27 C28 1.488544
C28 H58 1.089935
C28 H59 1.091972
C28 H60 1.086177

Solvation input

CPCM Dielectric -0.02626875Eh

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 -1234.89695639 Eh
Nuclear Repulsion 2804.10369777 Eh
Electronic Energy -4039.00065416 Eh
One Electron Energy -7254.98252911 Eh
Two Electron Energy 3215.98187495 Eh
Potential Energy -2464.19747988 Eh
Kinetic Energy 1229.30052349 Eh
Virial Ratio 2.00455253
Dispersion correction -0.034708074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.02176 12.20842 0.18666
y -11.28288 11.43819 0.15531
z 33.02306 -33.45918 -0.43612
μ [Debye] 1.26878

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89695639 Eh
Final Single Point Energy -1234.93166447
CPCM Dielectric -0.02626875 Eh
Nuclear Repulsion 2804.10369777 Eh
Dispersion correction -0.034708074 Eh

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