GENERAL INFO

Title: Acequinocyl_CONF119_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345152
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 1.367724
O1 C27 1.356069
O2 C18 1.214374
O3 C22 1.214445
O4 C27 1.200367
C5 H30 1.094407
C5 H29 1.094036
C5 C7 1.523200
C5 C6 1.526204
C6 C8 1.525833
C6 H32 1.094382
C6 H31 1.095319
C7 C9 1.528196
C7 H34 1.091110
C7 H33 1.094477
C8 C10 1.523776
C8 H35 1.095158
C8 H36 1.093748
C9 H37 1.093847
C9 H38 1.094315
C9 C11 1.529508
C10 C12 1.526133
C10 H40 1.094612
C10 H39 1.095175
C11 H41 1.092919
C11 H42 1.092086
C11 C13 1.537703
C12 H43 1.094750
C12 H44 1.093743
C12 C14 1.528265
C13 C15 1.495413
C13 H46 1.089689
C13 H45 1.089846
C14 C16 1.526399
C14 H48 1.093610
C14 H47 1.094903
C15 C17 1.338778
C15 C18 1.488858
C16 H50 1.093277
C16 H49 1.093996
C16 C21 1.521452
C17 C22 1.478780
C18 C19 1.481016
C19 C23 1.388513
C19 C20 1.396531
C20 C22 1.472536
C20 C24 1.388662
C21 H53 1.091124
C21 H52 1.090915
C21 H51 1.092094
C23 H54 1.081388
C23 C25 1.386753
C24 C26 1.386107
C24 H55 1.081445
C25 H56 1.081431
C25 C26 1.387965
C26 H57 1.081455
C27 C28 1.487787
C28 H59 1.088468
C28 H60 1.091316
C28 H58 1.085619

Solvation input

CPCM Dielectric -0.03226723Eh

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 -1234.87925120 Eh
Nuclear Repulsion 2849.73132081 Eh
Electronic Energy -4084.61057201 Eh
One Electron Energy -7346.36975775 Eh
Two Electron Energy 3261.75918574 Eh
Potential Energy -2464.18938764 Eh
Kinetic Energy 1229.31013644 Eh
Virial Ratio 2.00453028
Dispersion correction -0.037888097 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.05385 18.30079 0.24695
y -12.25048 12.46585 0.21537
z 28.40638 -28.76496 -0.35858
μ [Debye] 1.23467

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8792512 Eh
Final Single Point Energy -1234.9171393
CPCM Dielectric -0.03226723 Eh
Nuclear Repulsion 2849.73132081 Eh
Dispersion correction -0.037888097 Eh

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