GENERAL INFO

Title: Acequinocyl_CONF417_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345069
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 1.356994
O1 C17 1.366364
O2 C18 1.214761
O3 C22 1.214099
O4 C27 1.199880
C5 H30 1.094946
C5 C7 1.525459
C5 H29 1.094181
C5 C6 1.527633
C6 H32 1.095051
C6 C8 1.524955
C6 H31 1.093942
C7 H33 1.092114
C7 C9 1.527251
C7 H34 1.094218
C8 C10 1.525014
C8 H36 1.093204
C8 H35 1.094398
C9 C11 1.527609
C9 H38 1.094419
C9 H37 1.094437
C10 C12 1.528502
C10 H39 1.094651
C10 H40 1.095138
C11 C13 1.535697
C11 H41 1.092112
C11 H42 1.091478
C12 H43 1.093819
C12 H44 1.094587
C12 C14 1.525320
C13 H46 1.092191
C13 H45 1.089408
C13 C15 1.498406
C14 H48 1.093703
C14 C16 1.525706
C14 H47 1.094787
C15 C17 1.338041
C15 C18 1.488878
C16 H50 1.093228
C16 H49 1.094356
C16 C21 1.521999
C17 C22 1.477951
C18 C19 1.482684
C19 C20 1.396727
C19 C23 1.389499
C20 C22 1.473504
C20 C24 1.388901
C21 H53 1.090660
C21 H51 1.092473
C21 H52 1.090741
C23 C25 1.387320
C23 H54 1.081521
C24 H55 1.081502
C24 C26 1.386328
C25 C26 1.388250
C25 H56 1.081572
C26 H57 1.081471
C27 C28 1.487543
C28 H59 1.085911
C28 H60 1.089257
C28 H58 1.091479

Solvation input

CPCM Dielectric -0.03398405Eh

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 -1234.87822925 Eh
Nuclear Repulsion 2853.96920794 Eh
Electronic Energy -4088.84743719 Eh
One Electron Energy -7353.85108424 Eh
Two Electron Energy 3265.00364705 Eh
Potential Energy -2464.19076327 Eh
Kinetic Energy 1229.31253402 Eh
Virial Ratio 2.00452749
Dispersion correction -0.038996650 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.01545 24.51815 -0.49730
y -20.99668 20.35327 -0.64342
z 16.82417 -16.34751 0.47666
μ [Debye] 2.39591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87822925 Eh
Final Single Point Energy -1234.9172259
CPCM Dielectric -0.03398405 Eh
Nuclear Repulsion 2853.96920794 Eh
Dispersion correction -0.038996650 Eh

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