GENERAL INFO

Title: Acequinocyl_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345068
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 1.355695
O1 C17 1.366649
O2 C18 1.214704
O3 C22 1.214191
O4 C27 1.200220
C5 H30 1.094962
C5 H29 1.093674
C5 C7 1.522836
C5 C6 1.525999
C6 C8 1.525842
C6 H32 1.094715
C6 H31 1.095562
C7 H34 1.091506
C7 C9 1.528936
C7 H33 1.094624
C8 C10 1.523522
C8 H36 1.095227
C8 H35 1.094901
C9 C11 1.529778
C9 H37 1.094012
C9 H38 1.094312
C10 H40 1.095526
C10 H39 1.095640
C10 C12 1.522812
C11 C13 1.538027
C11 H42 1.092114
C11 H41 1.092552
C12 C14 1.523991
C12 H43 1.096444
C12 H44 1.093927
C13 C15 1.495103
C13 H46 1.089919
C13 H45 1.090566
C14 H47 1.094774
C14 C16 1.525437
C14 H48 1.095535
C15 C18 1.488300
C15 C17 1.339604
C16 H49 1.093380
C16 H50 1.094427
C16 C21 1.521870
C17 C22 1.480181
C18 C19 1.481171
C19 C23 1.388631
C19 C20 1.396658
C20 C22 1.472952
C20 C24 1.388614
C21 H53 1.090896
C21 H52 1.092150
C21 H51 1.090926
C23 C25 1.386782
C23 H54 1.081280
C24 H55 1.081662
C24 C26 1.386663
C25 H56 1.081494
C25 C26 1.387641
C26 H57 1.081575
C27 C28 1.487941
C28 H58 1.086065
C28 H59 1.088463
C28 H60 1.091871

Solvation input

CPCM Dielectric -0.03230811Eh

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 -1234.87999201 Eh
Nuclear Repulsion 2810.23702488 Eh
Electronic Energy -4045.11701689 Eh
One Electron Energy -7267.13885308 Eh
Two Electron Energy 3222.02183620 Eh
Potential Energy -2464.18347398 Eh
Kinetic Energy 1229.30348197 Eh
Virial Ratio 2.00453632
Dispersion correction -0.036538236 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.68944 19.83142 0.14198
y -5.10841 5.36552 0.25711
z 26.37726 -26.77457 -0.39730
μ [Debye] 1.25584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87999201 Eh
Final Single Point Energy -1234.91653024
CPCM Dielectric -0.03230811 Eh
Nuclear Repulsion 2810.23702488 Eh
Dispersion correction -0.036538236 Eh

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