GENERAL INFO

Title: Acequinocyl_CONF337_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345216
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 1.362608
O1 C27 1.359516
O2 C18 1.213151
O3 C22 1.212880
O4 C27 1.198034
C5 H30 1.095392
C5 H29 1.094857
C5 C7 1.524006
C5 C6 1.526400
C6 C8 1.525100
C6 H32 1.094839
C6 H31 1.096093
C7 C9 1.528845
C7 H34 1.090493
C7 H33 1.095387
C8 C10 1.524172
C8 H36 1.096392
C8 H35 1.094360
C9 H38 1.094943
C9 C11 1.527617
C9 H37 1.094833
C10 H40 1.094849
C10 C12 1.526420
C10 H39 1.095050
C11 H41 1.091271
C11 H42 1.092806
C11 C13 1.535735
C12 H44 1.095393
C12 H43 1.095010
C12 C14 1.526334
C13 H46 1.090382
C13 C15 1.495873
C13 H45 1.092769
C14 H47 1.093702
C14 H48 1.095223
C14 C16 1.524014
C15 C17 1.338388
C15 C18 1.486853
C16 H49 1.093895
C16 C21 1.521497
C16 H50 1.094937
C17 C22 1.481849
C18 C19 1.483037
C19 C23 1.389046
C19 C20 1.395337
C20 C22 1.472130
C20 C24 1.388951
C21 H51 1.091288
C21 H52 1.092420
C21 H53 1.092097
C23 H54 1.081793
C23 C25 1.386569
C24 H55 1.081684
C24 C26 1.385848
C25 H56 1.081892
C25 C26 1.388349
C26 H57 1.081824
C27 C28 1.488280
C28 H60 1.086366
C28 H58 1.089662
C28 H59 1.091911

Solvation input

CPCM Dielectric -0.02699464Eh

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 -1234.89417140 Eh
Nuclear Repulsion 2829.13012919 Eh
Electronic Energy -4064.02430059 Eh
One Electron Energy -7304.15807604 Eh
Two Electron Energy 3240.13377545 Eh
Potential Energy -2464.19553106 Eh
Kinetic Energy 1229.30135966 Eh
Virial Ratio 2.00454959
Dispersion correction -0.036619795 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.44093 19.92763 -0.51329
y 3.66067 -3.19786 0.46282
z -30.78301 29.91442 -0.86860
μ [Debye] 2.82143

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8941714 Eh
Final Single Point Energy -1234.93079119
CPCM Dielectric -0.02699464 Eh
Nuclear Repulsion 2829.13012919 Eh
Dispersion correction -0.036619795 Eh

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