GENERAL INFO

Title: Acequinocyl_CONF215_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345115
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 1.368956
O1 C27 1.357039
O2 C18 1.214336
O3 C22 1.214084
O4 C27 1.201115
C5 H29 1.095787
C5 C7 1.523569
C5 H30 1.095011
C5 C6 1.523686
C6 C8 1.522874
C6 H31 1.096606
C6 H32 1.095340
C7 H34 1.092143
C7 H33 1.094529
C7 C9 1.531819
C8 H35 1.094741
C8 H36 1.095475
C8 C10 1.524642
C9 H37 1.092493
C9 H38 1.094224
C9 C11 1.530009
C10 C12 1.525823
C10 H39 1.094391
C10 H40 1.096365
C11 H41 1.091850
C11 C13 1.541234
C11 H42 1.093268
C12 C14 1.524355
C12 H44 1.095526
C12 H43 1.094423
C13 H45 1.089964
C13 H46 1.090010
C13 C15 1.495328
C14 C16 1.523372
C14 H47 1.096191
C14 H48 1.094681
C15 C18 1.489733
C15 C17 1.337680
C16 H49 1.094262
C16 C21 1.521186
C16 H50 1.094199
C17 C22 1.479843
C18 C19 1.479664
C19 C23 1.388531
C19 C20 1.395847
C20 C22 1.473264
C20 C24 1.388948
C21 H53 1.090815
C21 H52 1.091704
C21 H51 1.091723
C23 C25 1.386878
C23 H54 1.081389
C24 C26 1.386473
C24 H55 1.081621
C25 H56 1.081502
C25 C26 1.388306
C26 H57 1.081636
C27 C28 1.487840
C28 H59 1.085957
C28 H58 1.088706
C28 H60 1.091853

Solvation input

CPCM Dielectric -0.03283976Eh

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 -1234.88001817 Eh
Nuclear Repulsion 2744.81943036 Eh
Electronic Energy -3979.69944853 Eh
One Electron Energy -7135.73158224 Eh
Two Electron Energy 3156.03213370 Eh
Potential Energy -2464.18022809 Eh
Kinetic Energy 1229.30020992 Eh
Virial Ratio 2.00453901
Dispersion correction -0.035742505 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.71796 31.65647 -0.06149
y -3.23911 3.09437 -0.14474
z 32.55078 -32.63753 -0.08676
μ [Debye] 0.45652

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88001817 Eh
Final Single Point Energy -1234.91576068
CPCM Dielectric -0.03283976 Eh
Nuclear Repulsion 2744.81943036 Eh
Dispersion correction -0.035742505 Eh

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