GENERAL INFO
| Title: | Acequinocyl_CONF37_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345329 |
| 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 | C27 | 1.364420 |
| O1 | C17 | 1.360128 |
| O2 | C18 | 1.209692 |
| O3 | C22 | 1.208261 |
| O4 | C27 | 1.190738 |
| C5 | H30 | 1.094905 |
| C5 | C6 | 1.526879 |
| C5 | H29 | 1.094555 |
| C5 | C7 | 1.524772 |
| C6 | H31 | 1.095686 |
| C6 | C8 | 1.523742 |
| C6 | H32 | 1.094080 |
| C7 | C9 | 1.526867 |
| C7 | H34 | 1.090899 |
| C7 | H33 | 1.094868 |
| C8 | H35 | 1.094414 |
| C8 | C10 | 1.522707 |
| C8 | H36 | 1.095638 |
| C9 | C11 | 1.527203 |
| C9 | H37 | 1.093944 |
| C9 | H38 | 1.094627 |
| C10 | C12 | 1.522497 |
| C10 | H39 | 1.095420 |
| C10 | H40 | 1.095528 |
| C11 | C13 | 1.535240 |
| C11 | H42 | 1.093155 |
| C11 | H41 | 1.091073 |
| C12 | H43 | 1.094229 |
| C12 | H44 | 1.095785 |
| C12 | C14 | 1.523305 |
| C13 | C15 | 1.500002 |
| C13 | H46 | 1.089960 |
| C13 | H45 | 1.093102 |
| C14 | H48 | 1.094644 |
| C14 | C16 | 1.526523 |
| C14 | H47 | 1.095655 |
| C15 | C18 | 1.488839 |
| C15 | C17 | 1.338858 |
| C16 | H49 | 1.094955 |
| C16 | H50 | 1.093212 |
| C16 | C21 | 1.523271 |
| C17 | C22 | 1.483564 |
| C18 | C19 | 1.486959 |
| C19 | C23 | 1.389708 |
| C19 | C20 | 1.393760 |
| C20 | C22 | 1.476876 |
| C20 | C24 | 1.388728 |
| C21 | H52 | 1.090665 |
| C21 | H53 | 1.091351 |
| C21 | H51 | 1.090404 |
| C23 | C25 | 1.385117 |
| C23 | H54 | 1.081243 |
| C24 | C26 | 1.384204 |
| C24 | H55 | 1.081640 |
| C25 | H56 | 1.081793 |
| C25 | C26 | 1.388978 |
| C26 | H57 | 1.082007 |
| C27 | C28 | 1.495579 |
| C28 | H58 | 1.089257 |
| C28 | H59 | 1.085706 |
| C28 | H60 | 1.090954 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87030463 | Eh |
| Nuclear Repulsion | 2798.24629531 | Eh |
| Electronic Energy | -4033.11659993 | Eh |
| One Electron Energy | -7242.00333210 | Eh |
| Two Electron Energy | 3208.88673217 | Eh |
| Potential Energy | -2464.22295693 | Eh |
| Kinetic Energy | 1229.35265230 | Eh |
| Virial Ratio | 2.00448826 | |
| Dispersion correction | -0.036577037 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.62042 | 19.36984 | -0.25058 |
| y | -1.82613 | 1.68686 | -0.13927 |
| z | 29.82713 | -29.16924 | 0.65789 |
| μ [Debye] | 1.82410 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87030463 | Eh |
| Final Single Point Energy | -1234.90688166 | |
| Nuclear Repulsion | 2798.24629531 | Eh |
| Dispersion correction | -0.036577037 | Eh |
Report data
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