GENERAL INFO
| Title: | Acequinocyl_CONF296_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345347 |
| 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 | 1.362647 |
| O1 | C17 | 1.360267 |
| O2 | C18 | 1.209962 |
| O3 | C22 | 1.208182 |
| O4 | C27 | 1.191925 |
| C5 | C7 | 1.528249 |
| C5 | H30 | 1.095092 |
| C5 | H29 | 1.093612 |
| C5 | C6 | 1.527840 |
| C6 | H32 | 1.094351 |
| C6 | H31 | 1.093855 |
| C6 | C8 | 1.528638 |
| C7 | C9 | 1.524584 |
| C7 | H34 | 1.093899 |
| C7 | H33 | 1.095832 |
| C8 | H35 | 1.094447 |
| C8 | C10 | 1.529402 |
| C8 | H36 | 1.094710 |
| C9 | C11 | 1.520685 |
| C9 | H38 | 1.094645 |
| C9 | H37 | 1.094224 |
| C10 | H40 | 1.094868 |
| C10 | H39 | 1.094412 |
| C10 | C12 | 1.524595 |
| C11 | C13 | 1.535725 |
| C11 | H42 | 1.093968 |
| C11 | H41 | 1.091092 |
| C12 | C14 | 1.522822 |
| C12 | H44 | 1.095045 |
| C12 | H43 | 1.096092 |
| C13 | H46 | 1.089876 |
| C13 | C15 | 1.498136 |
| C13 | H45 | 1.092218 |
| C14 | H47 | 1.095911 |
| C14 | H48 | 1.093400 |
| C14 | C16 | 1.523118 |
| C15 | C18 | 1.486709 |
| C15 | C17 | 1.339958 |
| C16 | H50 | 1.094235 |
| C16 | H49 | 1.094508 |
| C16 | C21 | 1.521479 |
| C17 | C22 | 1.487646 |
| C18 | C19 | 1.485471 |
| C19 | C23 | 1.389153 |
| C19 | C20 | 1.393733 |
| C20 | C24 | 1.389171 |
| C20 | C22 | 1.476087 |
| C21 | H53 | 1.091394 |
| C21 | H51 | 1.091357 |
| C21 | H52 | 1.091586 |
| C23 | C25 | 1.384701 |
| C23 | H54 | 1.081289 |
| C24 | H55 | 1.081445 |
| C24 | C26 | 1.384107 |
| C25 | H56 | 1.081782 |
| C25 | C26 | 1.389097 |
| C26 | H57 | 1.081681 |
| C27 | C28 | 1.495074 |
| C28 | H58 | 1.089014 |
| C28 | H60 | 1.090886 |
| C28 | H59 | 1.085730 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87190192 | Eh |
| Nuclear Repulsion | 2796.80204880 | Eh |
| Electronic Energy | -4031.67395072 | Eh |
| One Electron Energy | -7239.67321167 | Eh |
| Two Electron Energy | 3207.99926095 | Eh |
| Potential Energy | -2464.21780061 | Eh |
| Kinetic Energy | 1229.34589868 | Eh |
| Virial Ratio | 2.00449508 | |
| Dispersion correction | -0.034347945 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.55137 | 11.69233 | 0.14096 |
| y | -33.71777 | 34.14541 | 0.42764 |
| z | 8.87963 | -8.80563 | 0.07400 |
| μ [Debye] | 1.15985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87190192 | Eh |
| Final Single Point Energy | -1234.90624987 | |
| Nuclear Repulsion | 2796.8020488 | Eh |
| Dispersion correction | -0.034347945 | Eh |
Report data
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