GENERAL INFO

Title: Acequinocyl_CONF146_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345142
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 1.366428
O1 C27 1.357724
O2 C18 1.214571
O3 C22 1.214459
O4 C27 1.200163
C5 H29 1.095999
C5 C6 1.527921
C5 H30 1.093780
C5 C7 1.526173
C6 H32 1.094139
C6 H31 1.094591
C6 C8 1.526492
C7 C9 1.523273
C7 H33 1.095069
C7 H34 1.090701
C8 H36 1.094503
C8 H35 1.095007
C8 C10 1.524526
C9 H38 1.095140
C9 H37 1.094461
C9 C11 1.526105
C10 H40 1.095568
C10 H39 1.095288
C10 C12 1.524634
C11 H41 1.092450
C11 H42 1.092863
C11 C13 1.537040
C12 H44 1.094237
C12 C14 1.522313
C12 H43 1.096034
C13 H45 1.089702
C13 H46 1.092463
C13 C15 1.497227
C14 H47 1.096091
C14 H48 1.095751
C14 C16 1.522839
C15 C17 1.338192
C15 C18 1.489952
C16 H50 1.094303
C16 C21 1.520639
C16 H49 1.094517
C17 C22 1.478500
C18 C19 1.482157
C19 C23 1.389628
C19 C20 1.396504
C20 C22 1.472765
C20 C24 1.389313
C21 H51 1.091834
C21 H52 1.090825
C21 H53 1.091927
C23 C25 1.386868
C23 H54 1.081295
C24 H55 1.081488
C24 C26 1.386311
C25 C26 1.388326
C25 H56 1.081505
C26 H57 1.081789
C27 C28 1.487135
C28 H58 1.089128
C28 H60 1.085841
C28 H59 1.091715

Solvation input

CPCM Dielectric -0.03383867Eh

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 -1234.88083868 Eh
Nuclear Repulsion 2783.42915983 Eh
Electronic Energy -4018.30999851 Eh
One Electron Energy -7212.62476817 Eh
Two Electron Energy 3194.31476966 Eh
Potential Energy -2464.18765040 Eh
Kinetic Energy 1229.30681172 Eh
Virial Ratio 2.00453428
Dispersion correction -0.036086009 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.79648 13.71056 -0.08593
y 35.08647 -33.92571 1.16076
z 7.32721 -7.32078 0.00643
μ [Debye] 2.95854

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88083868 Eh
Final Single Point Energy -1234.91692469
CPCM Dielectric -0.03383867 Eh
Nuclear Repulsion 2783.42915983 Eh
Dispersion correction -0.036086009 Eh

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