GENERAL INFO

Title: Acequinocyl_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345124
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 1.356140
O1 C17 1.366263
O2 C18 1.214934
O3 C22 1.213758
O4 C27 1.200576
C5 H30 1.094831
C5 C6 1.526058
C5 H29 1.093002
C5 C7 1.523409
C6 H31 1.095605
C6 H32 1.094560
C6 C8 1.524861
C7 C9 1.527036
C7 H34 1.090726
C7 H33 1.095039
C8 H35 1.094661
C8 C10 1.523421
C8 H36 1.096531
C9 C11 1.528182
C9 H37 1.094233
C9 H38 1.094370
C10 H40 1.095626
C10 H39 1.095376
C10 C12 1.522504
C11 C13 1.536717
C11 H42 1.092223
C11 H41 1.092147
C12 C14 1.523431
C12 H43 1.095597
C12 H44 1.094664
C13 C15 1.497589
C13 H46 1.089791
C13 H45 1.091092
C14 H47 1.094414
C14 H48 1.095731
C14 C16 1.527064
C15 C18 1.488668
C15 C17 1.339921
C16 C21 1.522710
C16 H50 1.094818
C16 H49 1.092999
C17 C22 1.479717
C18 C19 1.481969
C19 C23 1.389073
C19 C20 1.396396
C20 C24 1.388764
C20 C22 1.472500
C21 H52 1.090791
C21 H53 1.091059
C21 H51 1.091878
C23 H54 1.081255
C23 C25 1.386851
C24 C26 1.385741
C24 H55 1.081377
C25 H56 1.081579
C25 C26 1.387952
C26 H57 1.081601
C27 C28 1.488042
C28 H60 1.088629
C28 H59 1.085800
C28 H58 1.091448

Solvation input

CPCM Dielectric -0.03304133Eh

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 -1234.88094165 Eh
Nuclear Repulsion 2808.89787342 Eh
Electronic Energy -4043.77881507 Eh
One Electron Energy -7264.28800724 Eh
Two Electron Energy 3220.50919217 Eh
Potential Energy -2464.18556493 Eh
Kinetic Energy 1229.30462328 Eh
Virial Ratio 2.00453616
Dispersion correction -0.037022616 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.44674 18.70364 0.25690
y -0.60528 0.86912 0.26384
z 28.80462 -29.15222 -0.34760
μ [Debye] 1.28715

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88094165 Eh
Final Single Point Energy -1234.91796427
CPCM Dielectric -0.03304133 Eh
Nuclear Repulsion 2808.89787342 Eh
Dispersion correction -0.037022616 Eh

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