GENERAL INFO
| Title: | Acequinocyl_CONF260_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345358 |
| 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 | 1.358956 |
| O1 | C27 | 1.364735 |
| O2 | C18 | 1.209867 |
| O3 | C22 | 1.207432 |
| O4 | C27 | 1.191376 |
| C5 | H30 | 1.094477 |
| C5 | H29 | 1.094309 |
| C5 | C6 | 1.523935 |
| C5 | C7 | 1.530842 |
| C6 | H32 | 1.094923 |
| C6 | H31 | 1.094241 |
| C6 | C8 | 1.524120 |
| C7 | C9 | 1.527825 |
| C7 | H33 | 1.093899 |
| C7 | H34 | 1.094483 |
| C8 | H36 | 1.094765 |
| C8 | C10 | 1.527240 |
| C8 | H35 | 1.095570 |
| C9 | H37 | 1.094149 |
| C9 | H38 | 1.091645 |
| C9 | C11 | 1.524890 |
| C10 | H40 | 1.095658 |
| C10 | H39 | 1.093419 |
| C10 | C12 | 1.526272 |
| C11 | H41 | 1.093193 |
| C11 | C13 | 1.535956 |
| C11 | H42 | 1.090612 |
| C12 | C14 | 1.525335 |
| C12 | H44 | 1.092797 |
| C12 | H43 | 1.095636 |
| C13 | C15 | 1.498221 |
| C13 | H46 | 1.091617 |
| C13 | H45 | 1.090214 |
| C14 | H48 | 1.094749 |
| C14 | C16 | 1.523389 |
| C14 | H47 | 1.095531 |
| C15 | C17 | 1.340567 |
| C15 | C18 | 1.489108 |
| C16 | C21 | 1.521950 |
| C16 | H50 | 1.094831 |
| C16 | H49 | 1.093487 |
| C17 | C22 | 1.488873 |
| C18 | C19 | 1.485248 |
| C19 | C20 | 1.393170 |
| C19 | C23 | 1.389412 |
| C20 | C24 | 1.389237 |
| C20 | C22 | 1.476817 |
| C21 | H51 | 1.092287 |
| C21 | H52 | 1.091193 |
| C21 | H53 | 1.090494 |
| C23 | C25 | 1.384792 |
| C23 | H54 | 1.081300 |
| C24 | C26 | 1.384484 |
| C24 | H55 | 1.081613 |
| C25 | H56 | 1.081764 |
| C25 | C26 | 1.389171 |
| C26 | H57 | 1.081849 |
| C27 | C28 | 1.495076 |
| C28 | H60 | 1.088968 |
| C28 | H58 | 1.090814 |
| C28 | H59 | 1.085659 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87088525 | Eh |
| Nuclear Repulsion | 2829.53893349 | Eh |
| Electronic Energy | -4064.40981873 | Eh |
| One Electron Energy | -7304.87934489 | Eh |
| Two Electron Energy | 3240.46952616 | Eh |
| Potential Energy | -2464.21260202 | Eh |
| Kinetic Energy | 1229.34171677 | Eh |
| Virial Ratio | 2.00449767 | |
| Dispersion correction | -0.037100396 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.88669 | 15.94092 | 0.05422 |
| y | -4.12713 | 4.11774 | -0.00938 |
| z | 28.84144 | -29.08106 | -0.23962 |
| μ [Debye] | 0.62492 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87088525 | Eh |
| Final Single Point Energy | -1234.90798564 | |
| Nuclear Repulsion | 2829.53893349 | Eh |
| Dispersion correction | -0.037100396 | Eh |
Report data
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