GENERAL INFO

Title: Acequinocyl_CONF292_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345093
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 1.368206
O1 C27 1.357509
O2 C18 1.214332
O3 C22 1.214128
O4 C27 1.201241
C5 H30 1.094526
C5 C6 1.528011
C5 H29 1.094577
C5 C7 1.527816
C6 H31 1.093666
C6 H32 1.094652
C6 C8 1.525170
C7 H33 1.094367
C7 H34 1.094234
C7 C9 1.522633
C8 C10 1.526241
C8 H36 1.094783
C8 H35 1.095381
C9 H37 1.094905
C9 H38 1.094721
C9 C11 1.522068
C10 C12 1.524491
C10 H40 1.095805
C10 H39 1.094497
C11 H42 1.093108
C11 H41 1.092777
C11 C13 1.536324
C12 C14 1.524282
C12 H43 1.094067
C12 H44 1.095165
C13 C15 1.497365
C13 H46 1.089386
C13 H45 1.090482
C14 H47 1.095930
C14 C16 1.525962
C14 H48 1.094444
C15 C17 1.337254
C15 C18 1.488944
C16 H49 1.094636
C16 H50 1.093249
C16 C21 1.522426
C17 C22 1.480619
C18 C19 1.481437
C19 C23 1.388723
C19 C20 1.396368
C20 C22 1.471443
C20 C24 1.388775
C21 H51 1.091001
C21 H53 1.092183
C21 H52 1.090279
C23 C25 1.386698
C23 H54 1.081328
C24 C26 1.386216
C24 H55 1.081637
C25 H56 1.081507
C25 C26 1.388072
C26 H57 1.081420
C27 C28 1.487304
C28 H58 1.088754
C28 H59 1.091873
C28 H60 1.085828

Solvation input

CPCM Dielectric -0.03212371Eh

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 -1234.88242090 Eh
Nuclear Repulsion 2812.58212231 Eh
Electronic Energy -4047.46454321 Eh
One Electron Energy -7272.10030054 Eh
Two Electron Energy 3224.63575733 Eh
Potential Energy -2464.18847803 Eh
Kinetic Energy 1229.30605713 Eh
Virial Ratio 2.00453619
Dispersion correction -0.035144474 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.01769 12.14280 0.12511
y -11.23047 11.42012 0.18965
z 32.59757 -33.01280 -0.41523
μ [Debye] 1.20309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8824209 Eh
Final Single Point Energy -1234.91756538
CPCM Dielectric -0.03212371 Eh
Nuclear Repulsion 2812.58212231 Eh
Dispersion correction -0.035144474 Eh

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