GENERAL INFO

Title: Acequinocyl_CONF409_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345071
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 1.357061
O1 C17 1.367142
O2 C18 1.214531
O3 C22 1.213924
O4 C27 1.201267
C5 H29 1.093646
C5 H30 1.095590
C5 C7 1.523056
C5 C6 1.523530
C6 C8 1.527688
C6 H32 1.094619
C6 H31 1.094651
C7 H33 1.095368
C7 H34 1.094701
C7 C9 1.525916
C8 H35 1.094900
C8 H36 1.094538
C8 C10 1.526555
C9 H37 1.092729
C9 H38 1.092237
C9 C11 1.537382
C10 H40 1.094806
C10 H39 1.092888
C10 C12 1.523203
C11 C13 1.536814
C11 H41 1.091688
C11 H42 1.091205
C12 H43 1.093637
C12 H44 1.096297
C12 C14 1.524894
C13 H45 1.092209
C13 C15 1.496018
C13 H46 1.089407
C14 H47 1.095885
C14 C16 1.526081
C14 H48 1.094888
C15 C17 1.339549
C15 C18 1.489112
C16 H50 1.093343
C16 H49 1.094461
C16 C21 1.522475
C17 C22 1.483667
C18 C19 1.481102
C19 C23 1.388755
C19 C20 1.395326
C20 C24 1.389039
C20 C22 1.471330
C21 H52 1.090935
C21 H53 1.090663
C21 H51 1.091178
C23 H54 1.081515
C23 C25 1.387087
C24 C26 1.385880
C24 H55 1.081479
C25 H56 1.081516
C25 C26 1.388332
C26 H57 1.081430
C27 C28 1.486830
C28 H60 1.088812
C28 H59 1.091569
C28 H58 1.085847

Solvation input

CPCM Dielectric -0.03219486Eh

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 -1234.87870167 Eh
Nuclear Repulsion 2880.18178694 Eh
Electronic Energy -4115.06048861 Eh
One Electron Energy -7407.30739861 Eh
Two Electron Energy 3292.24691000 Eh
Potential Energy -2464.18167266 Eh
Kinetic Energy 1229.30297099 Eh
Virial Ratio 2.00453568
Dispersion correction -0.039081161 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.68981 18.95212 0.26231
y -16.32108 16.50970 0.18862
z -24.53575 24.73706 0.20131
μ [Debye] 0.96758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87870167 Eh
Final Single Point Energy -1234.91778283
CPCM Dielectric -0.03219486 Eh
Nuclear Repulsion 2880.18178694 Eh
Dispersion correction -0.039081161 Eh

Report data Creative Commons License
This HTML file Creative Commons License