GENERAL INFO

Title: Acequinocyl_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345122
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 1.355800
O1 C17 1.365806
O2 C18 1.214825
O3 C22 1.213939
O4 C27 1.200629
C5 H30 1.095050
C5 C6 1.525498
C5 H29 1.093254
C5 C7 1.523061
C6 C8 1.525083
C6 H32 1.094744
C6 H31 1.095774
C7 C9 1.527294
C7 H34 1.090892
C7 H33 1.095298
C8 C10 1.522912
C8 H36 1.096426
C8 H35 1.094713
C9 C11 1.528578
C9 H37 1.094259
C9 H38 1.094308
C10 H40 1.095586
C10 H39 1.095458
C10 C12 1.522226
C11 C13 1.536929
C11 H42 1.092224
C11 H41 1.092207
C12 C14 1.523470
C12 H43 1.095611
C12 H44 1.094579
C13 C15 1.497410
C13 H46 1.090190
C13 H45 1.091386
C14 H48 1.095774
C14 H47 1.094510
C14 C16 1.526754
C15 C18 1.488869
C15 C17 1.340067
C16 C21 1.522434
C16 H50 1.094817
C16 H49 1.093214
C17 C22 1.480220
C18 C19 1.482157
C19 C23 1.389093
C19 C20 1.396385
C20 C24 1.388742
C20 C22 1.472542
C21 H51 1.090949
C21 H53 1.090820
C21 H52 1.091774
C23 H54 1.081085
C23 C25 1.387080
C24 C26 1.385960
C24 H55 1.081247
C25 H56 1.081556
C25 C26 1.387978
C26 H57 1.081517
C27 C28 1.487945
C28 H59 1.088317
C28 H58 1.086128
C28 H60 1.092001

Solvation input

CPCM Dielectric -0.03284349Eh

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 -1234.88079334 Eh
Nuclear Repulsion 2807.69860884 Eh
Electronic Energy -4042.57940217 Eh
One Electron Energy -7261.91186783 Eh
Two Electron Energy 3219.33246566 Eh
Potential Energy -2464.18264776 Eh
Kinetic Energy 1229.30185442 Eh
Virial Ratio 2.00453830
Dispersion correction -0.036874654 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.79674 19.02475 0.22801
y -0.99454 1.23864 0.24410
z 28.59063 -28.93470 -0.34407
μ [Debye] 1.21889

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88079334 Eh
Final Single Point Energy -1234.91766799
CPCM Dielectric -0.03284349 Eh
Nuclear Repulsion 2807.69860884 Eh
Dispersion correction -0.036874654 Eh

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