GENERAL INFO

Title: Acequinocyl_CONF148_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345140
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 1.366975
O1 C27 1.357687
O2 C18 1.214404
O3 C22 1.213526
O4 C27 1.201208
C5 H30 1.093422
C5 C6 1.526718
C5 H29 1.094368
C5 C7 1.531149
C6 H32 1.094597
C6 H31 1.095097
C6 C8 1.522442
C7 C9 1.525571
C7 H33 1.093406
C7 H34 1.094410
C8 H36 1.095647
C8 H35 1.094863
C8 C10 1.523652
C9 H37 1.093717
C9 H38 1.091496
C9 C11 1.523865
C10 H39 1.095851
C10 H40 1.095904
C10 C12 1.524209
C11 H41 1.092559
C11 H42 1.091342
C11 C13 1.535842
C12 C14 1.526224
C12 H44 1.094831
C12 H43 1.094748
C13 C15 1.496511
C13 H46 1.091737
C13 H45 1.089571
C14 H47 1.094796
C14 C16 1.526371
C14 H48 1.094540
C15 C18 1.489235
C15 C17 1.338981
C16 C21 1.521160
C16 H50 1.093313
C16 H49 1.093797
C17 C22 1.483387
C18 C19 1.480869
C19 C23 1.388301
C19 C20 1.395661
C20 C22 1.471583
C20 C24 1.388497
C21 H52 1.090185
C21 H51 1.090982
C21 H53 1.092314
C23 C25 1.387214
C23 H54 1.081459
C24 C26 1.386501
C24 H55 1.081649
C25 H56 1.081475
C25 C26 1.388184
C26 H57 1.081454
C27 C28 1.487132
C28 H58 1.086084
C28 H60 1.092111
C28 H59 1.088739

Solvation input

CPCM Dielectric -0.03247037Eh

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 -1234.88211149 Eh
Nuclear Repulsion 2869.54380009 Eh
Electronic Energy -4104.42591158 Eh
One Electron Energy -7385.85995286 Eh
Two Electron Energy 3281.43404128 Eh
Potential Energy -2464.18356351 Eh
Kinetic Energy 1229.30145202 Eh
Virial Ratio 2.00453970
Dispersion correction -0.038644914 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.46809 12.62756 0.15947
y -11.28421 11.39093 0.10672
z 28.51910 -28.57188 -0.05279
μ [Debye] 0.50585

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88211149 Eh
Final Single Point Energy -1234.9207564
CPCM Dielectric -0.03247037 Eh
Nuclear Repulsion 2869.54380009 Eh
Dispersion correction -0.038644914 Eh

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