GENERAL INFO

Title: Acequinocyl_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345083
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 1.366326
O1 C27 1.356228
O2 C18 1.214457
O3 C22 1.214429
O4 C27 1.200272
C5 C6 1.526633
C5 H30 1.094960
C5 H29 1.093884
C5 C7 1.523246
C6 H31 1.095806
C6 C8 1.526427
C6 H32 1.094909
C7 H34 1.091681
C7 C9 1.528484
C7 H33 1.094649
C8 C10 1.524775
C8 H36 1.094309
C8 H35 1.095562
C9 H37 1.094047
C9 H38 1.094301
C9 C11 1.529569
C10 H39 1.095977
C10 H40 1.094793
C10 C12 1.526588
C11 H41 1.092615
C11 H42 1.092102
C11 C13 1.537810
C12 H44 1.093874
C12 H43 1.096209
C12 C14 1.525221
C13 C15 1.494985
C13 H46 1.090027
C13 H45 1.090916
C14 H48 1.096436
C14 H47 1.093751
C14 C16 1.527180
C15 C17 1.339679
C15 C18 1.488371
C16 H49 1.093368
C16 C21 1.522461
C16 H50 1.094844
C17 C22 1.479454
C18 C19 1.481215
C19 C23 1.388801
C19 C20 1.396625
C20 C24 1.388420
C20 C22 1.472540
C21 H52 1.090751
C21 H53 1.090911
C21 H51 1.092013
C23 C25 1.386945
C23 H54 1.081321
C24 C26 1.386275
C24 H55 1.081196
C25 C26 1.387984
C25 H56 1.081485
C26 H57 1.081550
C27 C28 1.487985
C28 H59 1.089567
C28 H60 1.092503
C28 H58 1.086347

Solvation input

CPCM Dielectric -0.03257442Eh

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 -1234.87983800 Eh
Nuclear Repulsion 2840.37342683 Eh
Electronic Energy -4075.25326483 Eh
One Electron Energy -7327.50047080 Eh
Two Electron Energy 3252.24720598 Eh
Potential Energy -2464.16668385 Eh
Kinetic Energy 1229.28684586 Eh
Virial Ratio 2.00454979
Dispersion correction -0.037647956 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.94228 18.14976 0.20747
y -8.05122 8.27751 0.22629
z 26.25114 -26.60339 -0.35225
μ [Debye] 1.18769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.879838 Eh
Final Single Point Energy -1234.91748595
CPCM Dielectric -0.03257442 Eh
Nuclear Repulsion 2840.37342683 Eh
Dispersion correction -0.037647956 Eh

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