GENERAL INFO

Title: Acequinocyl_CONF386_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345076
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 1.366835
O1 C27 1.356858
O2 C18 1.214490
O3 C22 1.213415
O4 C27 1.201099
C5 C7 1.523261
C5 H30 1.094656
C5 H29 1.095189
C5 C6 1.523235
C6 C8 1.523266
C6 H32 1.095673
C6 H31 1.095304
C7 C9 1.523744
C7 H33 1.094660
C7 H34 1.095504
C8 H36 1.094614
C8 H35 1.095678
C8 C10 1.523694
C9 C11 1.525219
C9 H38 1.094325
C9 H37 1.094768
C10 C12 1.526238
C10 H40 1.094546
C10 H39 1.095796
C11 H41 1.093367
C11 C13 1.536972
C11 H42 1.091430
C12 H44 1.094675
C12 H43 1.095543
C12 C14 1.524316
C13 C15 1.496262
C13 H46 1.091692
C13 H45 1.088780
C14 C16 1.523431
C14 H48 1.095906
C14 H47 1.094380
C15 C17 1.339526
C15 C18 1.488747
C16 H50 1.094369
C16 H49 1.094273
C16 C21 1.521192
C17 C22 1.483219
C18 C19 1.481258
C19 C20 1.395700
C19 C23 1.388877
C20 C22 1.472141
C20 C24 1.388939
C21 H51 1.090871
C21 H53 1.091655
C21 H52 1.091652
C23 C25 1.386712
C23 H54 1.081306
C24 C26 1.386016
C24 H55 1.081477
C25 H56 1.081497
C25 C26 1.388180
C26 H57 1.081385
C27 C28 1.488073
C28 H58 1.092343
C28 H59 1.086770
C28 H60 1.087902

Solvation input

CPCM Dielectric -0.03308906Eh

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 -1234.88549494 Eh
Nuclear Repulsion 2581.66291011 Eh
Electronic Energy -3816.54840506 Eh
One Electron Energy -6809.32259391 Eh
Two Electron Energy 2992.77418885 Eh
Potential Energy -2464.18104603 Eh
Kinetic Energy 1229.29555109 Eh
Virial Ratio 2.00454727
Dispersion correction -0.030174772 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.58121 36.96024 0.37903
y -37.74754 37.61815 -0.12939
z 49.14055 -49.27383 -0.13329
μ [Debye] 1.07291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88549494 Eh
Final Single Point Energy -1234.91566971
CPCM Dielectric -0.03308906 Eh
Nuclear Repulsion 2581.66291011 Eh
Dispersion correction -0.030174772 Eh

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