GENERAL INFO

Title: Acequinocyl_CONF225_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345111
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 1.366830
O1 C27 1.358395
O2 C18 1.214556
O3 C22 1.213857
O4 C27 1.200944
C5 H30 1.093868
C5 C6 1.525906
C5 C7 1.527496
C5 H29 1.096221
C6 H31 1.094263
C6 H32 1.096049
C6 C8 1.522608
C7 H34 1.093417
C7 H33 1.093922
C7 C9 1.526315
C8 H35 1.094700
C8 H36 1.094658
C8 C10 1.526939
C9 H37 1.093845
C9 H38 1.093078
C9 C11 1.523149
C10 C12 1.527457
C10 H40 1.094741
C10 H39 1.094530
C11 H41 1.091488
C11 H42 1.093325
C11 C13 1.538782
C12 H44 1.094742
C12 H43 1.093995
C12 C14 1.523837
C13 C15 1.501276
C13 H46 1.088008
C13 H45 1.092682
C14 C16 1.523377
C14 H48 1.096099
C14 H47 1.095321
C15 C17 1.338535
C15 C18 1.490383
C16 H49 1.093859
C16 C21 1.521007
C16 H50 1.094491
C17 C22 1.481190
C18 C19 1.481756
C19 C23 1.389302
C19 C20 1.395221
C20 C24 1.388976
C20 C22 1.471455
C21 H51 1.091003
C21 H52 1.091571
C21 H53 1.091736
C23 C25 1.386787
C23 H54 1.081325
C24 C26 1.385934
C24 H55 1.081518
C25 H56 1.081476
C25 C26 1.388198
C26 H57 1.081456
C27 C28 1.487361
C28 H59 1.090020
C28 H60 1.091873
C28 H58 1.086148

Solvation input

CPCM Dielectric -0.03260762Eh

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 -1234.88127554 Eh
Nuclear Repulsion 2883.60342754 Eh
Electronic Energy -4118.48470309 Eh
One Electron Energy -7413.93985602 Eh
Two Electron Energy 3295.45515294 Eh
Potential Energy -2464.17660222 Eh
Kinetic Energy 1229.29532667 Eh
Virial Ratio 2.00454403
Dispersion correction -0.039364194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.65071 10.96592 0.31521
y -11.49843 11.74147 0.24303
z 29.16456 -29.49416 -0.32960
μ [Debye] 1.31355

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88127554 Eh
Final Single Point Energy -1234.92063974
CPCM Dielectric -0.03260762 Eh
Nuclear Repulsion 2883.60342754 Eh
Dispersion correction -0.039364194 Eh

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