GENERAL INFO

Title: Acequinocyl_CONF149_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345139
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 1.356853
O1 C17 1.368751
O2 C18 1.214107
O3 C22 1.214103
O4 C27 1.200604
C5 C7 1.522990
C5 H30 1.095177
C5 H29 1.095825
C5 C6 1.523282
C6 H31 1.096579
C6 H32 1.095133
C6 C8 1.522610
C7 H33 1.094523
C7 H34 1.092129
C7 C9 1.532173
C8 H36 1.095196
C8 H35 1.096008
C8 C10 1.522819
C9 H37 1.092926
C9 H38 1.094349
C9 C11 1.529979
C10 H40 1.096088
C10 H39 1.095232
C10 C12 1.522717
C11 H41 1.092182
C11 C13 1.541188
C11 H42 1.093419
C12 H43 1.095370
C12 H44 1.095885
C12 C14 1.522763
C13 C15 1.495226
C13 H46 1.090487
C13 H45 1.089937
C14 H48 1.095580
C14 C16 1.522957
C14 H47 1.095418
C15 C17 1.338447
C15 C18 1.490272
C16 H49 1.094189
C16 C21 1.520878
C16 H50 1.094275
C17 C22 1.479225
C18 C19 1.479970
C19 C20 1.396106
C19 C23 1.388960
C20 C22 1.473703
C20 C24 1.389163
C21 H52 1.091620
C21 H53 1.090677
C21 H51 1.091599
C23 H54 1.081291
C23 C25 1.386937
C24 H55 1.081425
C24 C26 1.386540
C25 C26 1.388319
C25 H56 1.081728
C26 H57 1.081459
C27 C28 1.487249
C28 H60 1.091158
C28 H59 1.085850
C28 H58 1.088609

Solvation input

CPCM Dielectric -0.03327781Eh

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 -1234.88091597 Eh
Nuclear Repulsion 2715.33035885 Eh
Electronic Energy -3950.21127481 Eh
One Electron Energy -7076.76264290 Eh
Two Electron Energy 3126.55136809 Eh
Potential Energy -2464.18347584 Eh
Kinetic Energy 1229.30255987 Eh
Virial Ratio 2.00453782
Dispersion correction -0.034804426 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.16842 32.18287 0.01444
y 12.74097 -12.99595 -0.25498
z 34.56167 -34.53858 0.02309
μ [Debye] 0.65179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88091597 Eh
Final Single Point Energy -1234.91572039
CPCM Dielectric -0.03327781 Eh
Nuclear Repulsion 2715.33035885 Eh
Dispersion correction -0.034804426 Eh

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