GENERAL INFO
| Title: | Acequinocyl_CONF169_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345384 |
| 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 | 1.365715 |
| O1 | C17 | 1.358306 |
| O2 | C18 | 1.210335 |
| O3 | C22 | 1.207852 |
| O4 | C27 | 1.191018 |
| C5 | H30 | 1.094627 |
| C5 | C6 | 1.527863 |
| C5 | C7 | 1.529239 |
| C5 | H29 | 1.094742 |
| C6 | H32 | 1.094759 |
| C6 | C8 | 1.524124 |
| C6 | H31 | 1.094413 |
| C7 | H34 | 1.092392 |
| C7 | H33 | 1.095094 |
| C7 | C9 | 1.525655 |
| C8 | H35 | 1.095741 |
| C8 | H36 | 1.093140 |
| C8 | C10 | 1.523120 |
| C9 | H37 | 1.094459 |
| C9 | H38 | 1.094465 |
| C9 | C11 | 1.525779 |
| C10 | H39 | 1.095907 |
| C10 | H40 | 1.095551 |
| C10 | C12 | 1.523211 |
| C11 | H41 | 1.090980 |
| C11 | H42 | 1.094182 |
| C11 | C13 | 1.536294 |
| C12 | H44 | 1.095238 |
| C12 | H43 | 1.096156 |
| C12 | C14 | 1.522652 |
| C13 | C15 | 1.499539 |
| C13 | H45 | 1.091739 |
| C13 | H46 | 1.089213 |
| C14 | H47 | 1.096347 |
| C14 | C16 | 1.523497 |
| C14 | H48 | 1.095320 |
| C15 | C18 | 1.487159 |
| C15 | C17 | 1.339548 |
| C16 | H50 | 1.094003 |
| C16 | H49 | 1.094448 |
| C16 | C21 | 1.521759 |
| C17 | C22 | 1.486281 |
| C18 | C19 | 1.485735 |
| C19 | C20 | 1.393314 |
| C19 | C23 | 1.389459 |
| C20 | C24 | 1.388977 |
| C20 | C22 | 1.476658 |
| C21 | H51 | 1.090088 |
| C21 | H52 | 1.091704 |
| C21 | H53 | 1.091138 |
| C23 | H54 | 1.081431 |
| C23 | C25 | 1.384841 |
| C24 | H55 | 1.081388 |
| C24 | C26 | 1.384343 |
| C25 | C26 | 1.388914 |
| C25 | H56 | 1.082049 |
| C26 | H57 | 1.081660 |
| C27 | C28 | 1.494652 |
| C28 | H58 | 1.090809 |
| C28 | H60 | 1.089171 |
| C28 | H59 | 1.085640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87320204 | Eh |
| Nuclear Repulsion | 2700.70965191 | Eh |
| Electronic Energy | -3935.58285395 | Eh |
| One Electron Energy | -7047.03343325 | Eh |
| Two Electron Energy | 3111.45057931 | Eh |
| Potential Energy | -2464.21342229 | Eh |
| Kinetic Energy | 1229.34022025 | Eh |
| Virial Ratio | 2.00450077 | |
| Dispersion correction | -0.032815055 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.62479 | 21.66817 | 0.04338 |
| y | 10.35563 | -10.15026 | 0.20537 |
| z | 39.41545 | -39.69590 | -0.28046 |
| μ [Debye] | 0.89041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87320204 | Eh |
| Final Single Point Energy | -1234.9060171 | |
| Nuclear Repulsion | 2700.70965191 | Eh |
| Dispersion correction | -0.032815055 | Eh |
Report data
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