GENERAL INFO

Title: Acequinocyl_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345155
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 1.357193
O1 C17 1.366451
O2 C18 1.214756
O3 C22 1.214174
O4 C27 1.200042
C5 H29 1.095661
C5 H30 1.094248
C5 C7 1.528117
C5 C6 1.523625
C6 H31 1.094317
C6 H32 1.095674
C6 C8 1.522342
C7 C9 1.527527
C7 H34 1.094306
C7 H33 1.094489
C8 C10 1.522527
C8 H35 1.095948
C8 H36 1.095506
C9 H38 1.092342
C9 H37 1.091851
C9 C11 1.534719
C10 C12 1.522206
C10 H40 1.095997
C10 H39 1.095446
C11 C13 1.534430
C11 H41 1.091032
C11 H42 1.091725
C12 C14 1.522448
C12 H43 1.095489
C12 H44 1.095680
C13 H45 1.092272
C13 H46 1.089370
C13 C15 1.500378
C14 H48 1.095386
C14 H47 1.095457
C14 C16 1.522126
C15 C18 1.488495
C15 C17 1.338787
C16 H49 1.094259
C16 H50 1.094706
C16 C21 1.520893
C17 C22 1.479688
C18 C19 1.483033
C19 C23 1.389450
C19 C20 1.396403
C20 C24 1.389097
C20 C22 1.471790
C21 H53 1.090796
C21 H51 1.091699
C21 H52 1.091920
C23 C25 1.386770
C23 H54 1.081249
C24 H55 1.081508
C24 C26 1.385824
C25 H56 1.081479
C25 C26 1.388339
C26 H57 1.081762
C27 C28 1.487868
C28 H59 1.089666
C28 H60 1.085784
C28 H58 1.091186

Solvation input

CPCM Dielectric -0.03425981Eh

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 -1234.88219198 Eh
Nuclear Repulsion 2798.16863787 Eh
Electronic Energy -4033.05082985 Eh
One Electron Energy -7241.95849018 Eh
Two Electron Energy 3208.90766033 Eh
Potential Energy -2464.18772473 Eh
Kinetic Energy 1229.30553275 Eh
Virial Ratio 2.00453643
Dispersion correction -0.037023079 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.81325 19.60241 -0.21084
y 0.55854 -0.63322 -0.07468
z 29.74323 -28.73675 1.00649
μ [Debye] 2.62070

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88219198 Eh
Final Single Point Energy -1234.91921506
CPCM Dielectric -0.03425981 Eh
Nuclear Repulsion 2798.16863787 Eh
Dispersion correction -0.037023079 Eh

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