GENERAL INFO

Title: Acequinocyl_CONF121_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345150
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 1.357853
O1 C17 1.366970
O2 C18 1.214635
O3 C22 1.214508
O4 C27 1.200292
C5 H30 1.094939
C5 C7 1.525025
C5 H29 1.094522
C5 C6 1.527310
C6 H31 1.094354
C6 H32 1.094695
C6 C8 1.525327
C7 H33 1.092311
C7 C9 1.527039
C7 H34 1.094672
C8 H36 1.093459
C8 C10 1.526501
C8 H35 1.094472
C9 H38 1.094432
C9 C11 1.526343
C9 H37 1.094526
C10 H40 1.095274
C10 H39 1.094755
C10 C12 1.527703
C11 C13 1.535292
C11 H41 1.092334
C11 H42 1.091209
C12 C14 1.524022
C12 H44 1.094706
C12 H43 1.094474
C13 H46 1.092632
C13 H45 1.089390
C13 C15 1.497754
C14 H47 1.095641
C14 H48 1.095060
C14 C16 1.523223
C15 C17 1.337944
C15 C18 1.489414
C16 H50 1.094297
C16 C21 1.521459
C16 H49 1.094364
C17 C22 1.477658
C18 C19 1.482400
C19 C23 1.389466
C19 C20 1.396613
C20 C22 1.472688
C20 C24 1.388614
C21 H52 1.092142
C21 H53 1.090974
C21 H51 1.091838
C23 C25 1.386896
C23 H54 1.081409
C24 H55 1.081506
C24 C26 1.386133
C25 C26 1.387798
C25 H56 1.081461
C26 H57 1.081403
C27 C28 1.487314
C28 H58 1.085838
C28 H59 1.089319
C28 H60 1.091466

Solvation input

CPCM Dielectric -0.03374903Eh

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 -1234.87980648 Eh
Nuclear Repulsion 2841.29779551 Eh
Electronic Energy -4076.17760199 Eh
One Electron Energy -7328.46956891 Eh
Two Electron Energy 3252.29196692 Eh
Potential Energy -2464.18829921 Eh
Kinetic Energy 1229.30849274 Eh
Virial Ratio 2.00453207
Dispersion correction -0.038380704 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.99191 24.44276 -0.54916
y -17.80855 17.33472 -0.47383
z 21.13409 -20.30595 0.82814
μ [Debye] 2.79817

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87980648 Eh
Final Single Point Energy -1234.91818718
CPCM Dielectric -0.03374903 Eh
Nuclear Repulsion 2841.29779551 Eh
Dispersion correction -0.038380704 Eh

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