GENERAL INFO

Title: Acequinocyl_CONF280_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345098
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 1.358199
O1 C17 1.367618
O2 C18 1.214564
O3 C22 1.214206
O4 C27 1.200888
C5 H30 1.094263
C5 H29 1.094250
C5 C6 1.527178
C5 C7 1.527239
C6 H32 1.094897
C6 H31 1.094704
C6 C8 1.523178
C7 C9 1.522513
C7 H34 1.094692
C7 H33 1.094407
C8 H35 1.095524
C8 C10 1.525382
C8 H36 1.093772
C9 C11 1.522215
C9 H38 1.093535
C9 H37 1.094925
C10 H40 1.094117
C10 H39 1.096163
C10 C12 1.527112
C11 C13 1.533979
C11 H42 1.092944
C11 H41 1.093045
C12 H44 1.093363
C12 H43 1.095824
C12 C14 1.526074
C13 H45 1.089818
C13 H46 1.090908
C13 C15 1.498567
C14 H47 1.094002
C14 C16 1.525562
C14 H48 1.096089
C15 C17 1.338291
C15 C18 1.488036
C16 C21 1.521759
C16 H50 1.094604
C16 H49 1.093309
C17 C22 1.481116
C18 C19 1.481724
C19 C23 1.389065
C19 C20 1.395841
C20 C24 1.389011
C20 C22 1.471598
C21 H51 1.090915
C21 H52 1.092698
C21 H53 1.090786
C23 H54 1.081395
C23 C25 1.386716
C24 H55 1.081390
C24 C26 1.386034
C25 H56 1.081563
C25 C26 1.388278
C26 H57 1.081433
C27 C28 1.487254
C28 H60 1.085856
C28 H59 1.088976
C28 H58 1.091224

Solvation input

CPCM Dielectric -0.03271832Eh

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 -1234.88255630 Eh
Nuclear Repulsion 2834.70969102 Eh
Electronic Energy -4069.59224731 Eh
One Electron Energy -7316.17238979 Eh
Two Electron Energy 3246.58014248 Eh
Potential Energy -2464.18655647 Eh
Kinetic Energy 1229.30400017 Eh
Virial Ratio 2.00453798
Dispersion correction -0.036664805 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.33120 11.60549 0.27428
y -32.29770 32.85753 0.55983
z -5.19365 5.18494 -0.00871
μ [Debye] 1.58473

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8825563 Eh
Final Single Point Energy -1234.9192211
CPCM Dielectric -0.03271832 Eh
Nuclear Repulsion 2834.70969102 Eh
Dispersion correction -0.036664805 Eh

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