GENERAL INFO

Title: Acequinocyl_CONF195_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345120
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 1.366849
O1 C27 1.357859
O2 C18 1.214640
O3 C22 1.213836
O4 C27 1.200564
C5 C6 1.527023
C5 H29 1.095090
C5 H30 1.094607
C5 C7 1.524974
C6 C8 1.524841
C6 H31 1.094432
C6 H32 1.096014
C7 C9 1.525642
C7 H33 1.089538
C7 H34 1.095264
C8 C10 1.523624
C8 H35 1.095743
C8 H36 1.093341
C9 H37 1.094741
C9 H38 1.094674
C9 C11 1.525307
C10 C12 1.526657
C10 H40 1.094735
C10 H39 1.095184
C11 H41 1.092310
C11 H42 1.090313
C11 C13 1.536849
C12 H43 1.094813
C12 H44 1.093889
C12 C14 1.527598
C13 C15 1.497310
C13 H46 1.093661
C13 H45 1.089763
C14 H47 1.094946
C14 C16 1.526015
C14 H48 1.092882
C15 C18 1.488252
C15 C17 1.340772
C16 H50 1.093393
C16 C21 1.521675
C16 H49 1.094081
C17 C22 1.482989
C18 C19 1.479809
C19 C23 1.388307
C19 C20 1.394883
C20 C24 1.388534
C20 C22 1.471899
C21 H52 1.092183
C21 H51 1.091074
C21 H53 1.090859
C23 H54 1.081453
C23 C25 1.387009
C24 C26 1.386597
C24 H55 1.081507
C25 H56 1.081488
C25 C26 1.388314
C26 H57 1.081446
C27 C28 1.487704
C28 H59 1.088927
C28 H60 1.091722
C28 H58 1.085976

Solvation input

CPCM Dielectric -0.03291231Eh

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 -1234.87898829 Eh
Nuclear Repulsion 2875.54821131 Eh
Electronic Energy -4110.42719960 Eh
One Electron Energy -7397.82233151 Eh
Two Electron Energy 3287.39513191 Eh
Potential Energy -2464.17711034 Eh
Kinetic Energy 1229.29812205 Eh
Virial Ratio 2.00453988
Dispersion correction -0.039274227 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.86918 16.18131 0.31213
y -12.55936 12.71766 0.15829
z 28.58941 -28.70625 -0.11684
μ [Debye] 0.93783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87898829 Eh
Final Single Point Energy -1234.91826252
CPCM Dielectric -0.03291231 Eh
Nuclear Repulsion 2875.54821131 Eh
Dispersion correction -0.039274227 Eh

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