GENERAL INFO

Title: Acequinocyl_CONF472_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345057
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 1.357265
O1 C17 1.367129
O2 C18 1.214746
O3 C22 1.213443
O4 C27 1.200955
C5 H29 1.095622
C5 C6 1.525686
C5 H30 1.093849
C5 C7 1.524594
C6 H32 1.094595
C6 C8 1.523810
C6 H31 1.095970
C7 C9 1.524508
C7 H34 1.094628
C7 H33 1.095059
C8 H36 1.095777
C8 H35 1.094404
C8 C10 1.523120
C9 H37 1.094462
C9 C11 1.524391
C9 H38 1.093927
C10 H39 1.095559
C10 H40 1.095394
C10 C12 1.522923
C11 H41 1.093278
C11 C13 1.536975
C11 H42 1.091256
C12 H43 1.095466
C12 H44 1.095476
C12 C14 1.522831
C13 H46 1.091760
C13 C15 1.496658
C13 H45 1.088939
C14 H47 1.095593
C14 H48 1.095452
C14 C16 1.523073
C15 C17 1.339097
C15 C18 1.488870
C16 H49 1.094266
C16 H50 1.094261
C16 C21 1.520926
C17 C22 1.482787
C18 C19 1.481596
C19 C23 1.389070
C19 C20 1.395961
C20 C24 1.389028
C20 C22 1.472504
C21 H51 1.091693
C21 H53 1.091760
C21 H52 1.090797
C23 H54 1.081432
C23 C25 1.387026
C24 H55 1.081612
C24 C26 1.386112
C25 H56 1.081507
C25 C26 1.388295
C26 H57 1.081491
C27 C28 1.488131
C28 H60 1.092387
C28 H59 1.088399
C28 H58 1.086330

Solvation input

CPCM Dielectric -0.03306016Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1234.88555766 Eh
Nuclear Repulsion 2541.03337766 Eh
Electronic Energy -3775.91893532 Eh
One Electron Energy -6728.01124113 Eh
Two Electron Energy 2952.09230581 Eh
Potential Energy -2464.17686855 Eh
Kinetic Energy 1229.29131089 Eh
Virial Ratio 2.00455079
Dispersion correction -0.029506815 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -45.67619 46.07351 0.39732
y -42.55168 42.34654 -0.20515
z 56.21869 -56.24377 -0.02509
μ [Debye] 1.13837

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88555766 Eh
Final Single Point Energy -1234.91506448
CPCM Dielectric -0.03306016 Eh
Nuclear Repulsion 2541.03337766 Eh
Dispersion correction -0.029506815 Eh

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