GENERAL INFO

Title: Acequinocyl_CONF387_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345075
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 1.357030
O1 C17 1.366937
O2 C18 1.214416
O3 C22 1.213803
O4 C27 1.200712
C5 H29 1.095372
C5 C6 1.524103
C5 H30 1.095060
C5 C7 1.529564
C6 H32 1.094412
C6 H31 1.094508
C6 C8 1.527245
C7 H34 1.092576
C7 C9 1.534409
C7 H33 1.095426
C8 H35 1.095164
C8 H36 1.094710
C8 C10 1.526253
C9 H38 1.093316
C9 H37 1.094278
C9 C11 1.526559
C10 H39 1.094775
C10 H40 1.094742
C10 C12 1.524409
C11 C13 1.533824
C11 H42 1.093023
C11 H41 1.090166
C12 H44 1.094586
C12 C14 1.525734
C12 H43 1.096997
C13 H45 1.092410
C13 C15 1.495621
C13 H46 1.089781
C14 H47 1.094812
C14 C16 1.525790
C14 H48 1.096022
C15 C18 1.488664
C15 C17 1.338847
C16 C21 1.520790
C16 H50 1.094880
C16 H49 1.093663
C17 C22 1.482672
C18 C19 1.480712
C19 C20 1.395965
C19 C23 1.388664
C20 C24 1.388827
C20 C22 1.473151
C21 H52 1.090894
C21 H51 1.088788
C21 H53 1.092205
C23 C25 1.387282
C23 H54 1.081496
C24 C26 1.386557
C24 H55 1.081653
C25 H56 1.081518
C25 C26 1.388296
C26 H57 1.081523
C27 C28 1.487265
C28 H60 1.085992
C28 H59 1.089546
C28 H58 1.091588

Solvation input

CPCM Dielectric -0.03358733Eh

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 -1234.87967399 Eh
Nuclear Repulsion 2872.99975478 Eh
Electronic Energy -4107.87942877 Eh
One Electron Energy -7392.60793841 Eh
Two Electron Energy 3284.72850964 Eh
Potential Energy -2464.16677053 Eh
Kinetic Energy 1229.28709653 Eh
Virial Ratio 2.00454945
Dispersion correction -0.039230395 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.13740 9.32768 0.19028
y -4.35646 4.54601 0.18955
z -31.97072 32.09583 0.12511
μ [Debye] 0.75310

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87967399 Eh
Final Single Point Energy -1234.91890439
CPCM Dielectric -0.03358733 Eh
Nuclear Repulsion 2872.99975478 Eh
Dispersion correction -0.039230395 Eh

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