GENERAL INFO
| Title: | Acequinocyl_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345275 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H32O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C17 | 1.362554 |
| O1 | C27 | 1.358325 |
| O2 | C18 | 1.212929 |
| O3 | C22 | 1.213159 |
| O4 | C27 | 1.198229 |
| C5 | H30 | 1.095405 |
| C5 | H29 | 1.094760 |
| C5 | C7 | 1.524773 |
| C5 | C6 | 1.526545 |
| C6 | H31 | 1.096185 |
| C6 | C8 | 1.525079 |
| C6 | H32 | 1.094707 |
| C7 | C9 | 1.528279 |
| C7 | H34 | 1.091685 |
| C7 | H33 | 1.095282 |
| C8 | C10 | 1.524323 |
| C8 | H35 | 1.095335 |
| C8 | H36 | 1.095271 |
| C9 | H37 | 1.094492 |
| C9 | H38 | 1.094415 |
| C9 | C11 | 1.527209 |
| C10 | H40 | 1.094945 |
| C10 | C12 | 1.526885 |
| C10 | H39 | 1.094975 |
| C11 | H41 | 1.091527 |
| C11 | H42 | 1.093023 |
| C11 | C13 | 1.534949 |
| C12 | H44 | 1.095117 |
| C12 | H43 | 1.095514 |
| C12 | C14 | 1.527089 |
| C13 | H46 | 1.090037 |
| C13 | C15 | 1.497306 |
| C13 | H45 | 1.092955 |
| C14 | C16 | 1.523864 |
| C14 | H48 | 1.094273 |
| C14 | H47 | 1.095328 |
| C15 | C17 | 1.338518 |
| C15 | C18 | 1.488859 |
| C16 | H49 | 1.095040 |
| C16 | H50 | 1.093664 |
| C16 | C21 | 1.521500 |
| C17 | C22 | 1.479564 |
| C18 | C19 | 1.483828 |
| C19 | C23 | 1.389469 |
| C19 | C20 | 1.396492 |
| C20 | C24 | 1.389214 |
| C20 | C22 | 1.473770 |
| C21 | H53 | 1.092144 |
| C21 | H52 | 1.092087 |
| C21 | H51 | 1.091329 |
| C23 | H54 | 1.081519 |
| C23 | C25 | 1.386554 |
| C24 | C26 | 1.386017 |
| C24 | H55 | 1.081437 |
| C25 | H56 | 1.081920 |
| C25 | C26 | 1.388194 |
| C26 | H57 | 1.081884 |
| C27 | C28 | 1.488491 |
| C28 | H58 | 1.091943 |
| C28 | H59 | 1.089714 |
| C28 | H60 | 1.086302 |
Solvation input
| CPCM Dielectric | -0.02672129Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.89393011 | Eh |
| Nuclear Repulsion | 2815.21647406 | Eh |
| Electronic Energy | -4050.11040418 | Eh |
| One Electron Energy | -7276.43895154 | Eh |
| Two Electron Energy | 3226.32854736 | Eh |
| Potential Energy | -2464.18463967 | Eh |
| Kinetic Energy | 1229.29070956 | Eh |
| Virial Ratio | 2.00455809 | |
| Dispersion correction | -0.036191655 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.42168 | 18.15281 | -0.26888 |
| y | -10.59134 | 10.62093 | 0.02959 |
| z | 30.33876 | -29.33657 | 1.00220 |
| μ [Debye] | 2.63854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.89393011 | Eh |
| Final Single Point Energy | -1234.93012177 | |
| CPCM Dielectric | -0.02672129 | Eh |
| Nuclear Repulsion | 2815.21647406 | Eh |
| Dispersion correction | -0.036191655 | Eh |
Report data
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