GENERAL INFO

Title: Acequinocyl_CONF443_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345063
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 1.368780
O1 C27 1.356609
O2 C18 1.214588
O3 C22 1.214798
O4 C27 1.201359
C5 C6 1.529484
C5 H30 1.095616
C5 C7 1.526672
C5 H29 1.094957
C6 H31 1.093700
C6 C8 1.528515
C6 H32 1.094789
C7 H33 1.091927
C7 H34 1.095225
C7 C9 1.526653
C8 H36 1.095053
C8 H35 1.094946
C8 C10 1.526382
C9 C11 1.527946
C9 H38 1.093991
C9 H37 1.094710
C10 H39 1.095413
C10 H40 1.093102
C10 C12 1.524098
C11 C13 1.536504
C11 H42 1.092123
C11 H41 1.093207
C12 H44 1.094717
C12 C14 1.522162
C12 H43 1.096060
C13 H46 1.089868
C13 C15 1.495898
C13 H45 1.090805
C14 H47 1.095684
C14 C16 1.522489
C14 H48 1.093296
C15 C18 1.488887
C15 C17 1.338102
C16 H50 1.093935
C16 H49 1.094247
C16 C21 1.521346
C17 C22 1.478104
C18 C19 1.481797
C19 C23 1.389266
C19 C20 1.396520
C20 C24 1.389343
C20 C22 1.472766
C21 H53 1.092194
C21 H52 1.091546
C21 H51 1.090718
C23 H54 1.081242
C23 C25 1.386885
C24 C26 1.386201
C24 H55 1.081489
C25 H56 1.081554
C25 C26 1.388330
C26 H57 1.081485
C27 C28 1.486794
C28 H59 1.085965
C28 H58 1.091537
C28 H60 1.088403

Solvation input

CPCM Dielectric -0.03290981Eh

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 -1234.87893225 Eh
Nuclear Repulsion 2883.00083686 Eh
Electronic Energy -4117.87976910 Eh
One Electron Energy -7413.06981940 Eh
Two Electron Energy 3295.19005030 Eh
Potential Energy -2464.17816802 Eh
Kinetic Energy 1229.29923577 Eh
Virial Ratio 2.00453892
Dispersion correction -0.039329979 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.59639 11.83477 0.23838
y -12.17131 12.33676 0.16545
z 27.75946 -28.02404 -0.26458
μ [Debye] 0.99814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87893225 Eh
Final Single Point Energy -1234.91826222
CPCM Dielectric -0.03290981 Eh
Nuclear Repulsion 2883.00083686 Eh
Dispersion correction -0.039329979 Eh

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