GENERAL INFO

Title: Acequinocyl_CONF218_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345114
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 1.366774
O1 C27 1.357239
O2 C18 1.214692
O3 C22 1.214569
O4 C27 1.200045
C5 H30 1.094454
C5 C6 1.526300
C5 H29 1.094480
C5 C7 1.522558
C6 H32 1.094556
C6 H31 1.094634
C6 C8 1.528197
C7 C9 1.525718
C7 H33 1.095749
C7 H34 1.091636
C8 H36 1.094882
C8 H35 1.094678
C8 C10 1.523987
C9 C11 1.526305
C9 H37 1.094419
C9 H38 1.094870
C10 H40 1.096066
C10 H39 1.095765
C10 C12 1.522692
C11 H41 1.091969
C11 H42 1.092199
C11 C13 1.534992
C12 H43 1.095448
C12 H44 1.095365
C12 C14 1.522481
C13 H46 1.092516
C13 C15 1.497130
C13 H45 1.089325
C14 H47 1.096087
C14 H48 1.095799
C14 C16 1.522108
C15 C17 1.337775
C15 C18 1.488288
C16 H50 1.094176
C16 H49 1.094074
C16 C21 1.520749
C17 C22 1.478016
C18 C19 1.481195
C19 C23 1.388952
C19 C20 1.397120
C20 C24 1.388905
C20 C22 1.473876
C21 H52 1.091851
C21 H51 1.091861
C21 H53 1.090835
C23 H54 1.081440
C23 C25 1.386969
C24 C26 1.386403
C24 H55 1.081535
C25 H56 1.081406
C25 C26 1.387741
C26 H57 1.081506
C27 C28 1.487709
C28 H59 1.091134
C28 H60 1.085899
C28 H58 1.089714

Solvation input

CPCM Dielectric -0.03397152Eh

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 -1234.88116565 Eh
Nuclear Repulsion 2764.66987265 Eh
Electronic Energy -3999.55103830 Eh
One Electron Energy -7175.19456907 Eh
Two Electron Energy 3175.64353077 Eh
Potential Energy -2464.19593870 Eh
Kinetic Energy 1229.31477305 Eh
Virial Ratio 2.00452804
Dispersion correction -0.034926318 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.38284 20.39331 0.01046
y 1.01682 -0.78224 0.23458
z 36.25458 -35.49276 0.76182
μ [Debye] 2.02629

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88116565 Eh
Final Single Point Energy -1234.91609197
CPCM Dielectric -0.03397152 Eh
Nuclear Repulsion 2764.66987265 Eh
Dispersion correction -0.034926318 Eh

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