GENERAL INFO

Title: Acequinocyl_CONF269_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345100
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 1.356155
O1 C17 1.367431
O2 C18 1.215034
O3 C22 1.213996
O4 C27 1.201081
C5 H29 1.094429
C5 C6 1.525892
C5 H30 1.094403
C5 C7 1.527335
C6 H31 1.094836
C6 H32 1.094647
C6 C8 1.523706
C7 H34 1.094543
C7 H33 1.094621
C7 C9 1.524126
C8 C10 1.522858
C8 H35 1.096262
C8 H36 1.093912
C9 H37 1.096172
C9 H38 1.093560
C9 C11 1.520709
C10 C12 1.525480
C10 H40 1.094808
C10 H39 1.094840
C11 C13 1.533656
C11 H41 1.093168
C11 H42 1.092628
C12 H44 1.093973
C12 H43 1.094596
C12 C14 1.528928
C13 H45 1.089920
C13 H46 1.091801
C13 C15 1.496067
C14 C16 1.527098
C14 H47 1.094599
C14 H48 1.093595
C15 C18 1.487676
C15 C17 1.339951
C16 H49 1.094259
C16 H50 1.094326
C16 C21 1.521063
C17 C22 1.481593
C18 C19 1.481011
C19 C23 1.389209
C19 C20 1.395869
C20 C24 1.389026
C20 C22 1.472347
C21 H52 1.090481
C21 H53 1.091025
C21 H51 1.092319
C23 C25 1.386577
C23 H54 1.081242
C24 C26 1.385732
C24 H55 1.081330
C25 H56 1.081478
C25 C26 1.388219
C26 H57 1.081467
C27 C28 1.487918
C28 H58 1.089954
C28 H59 1.092369
C28 H60 1.086371

Solvation input

CPCM Dielectric -0.03263014Eh

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 -1234.88293899 Eh
Nuclear Repulsion 2841.77164305 Eh
Electronic Energy -4076.65458204 Eh
One Electron Energy -7330.30157773 Eh
Two Electron Energy 3253.64699569 Eh
Potential Energy -2464.18172340 Eh
Kinetic Energy 1229.29878442 Eh
Virial Ratio 2.00454255
Dispersion correction -0.037640080 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.33936 8.77148 0.43212
y -12.54895 12.75417 0.20521
z 36.16847 -36.53711 -0.36865
μ [Debye] 1.53508

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88293899 Eh
Final Single Point Energy -1234.92057907
CPCM Dielectric -0.03263014 Eh
Nuclear Repulsion 2841.77164305 Eh
Dispersion correction -0.037640080 Eh

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