GENERAL INFO
| Title: | Acequinocyl_CONF297_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345346 |
| 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 | 1.359336 |
| O1 | C27 | 1.364318 |
| O2 | C18 | 1.209998 |
| O3 | C22 | 1.207756 |
| O4 | C27 | 1.191713 |
| C5 | H30 | 1.095810 |
| C5 | C7 | 1.531342 |
| C5 | H29 | 1.093195 |
| C5 | C6 | 1.529174 |
| C6 | H31 | 1.095135 |
| C6 | H32 | 1.095406 |
| C6 | C8 | 1.524257 |
| C7 | H34 | 1.094954 |
| C7 | C9 | 1.526280 |
| C7 | H33 | 1.092863 |
| C8 | H36 | 1.093147 |
| C8 | C10 | 1.523062 |
| C8 | H35 | 1.095608 |
| C9 | C11 | 1.524434 |
| C9 | H38 | 1.094052 |
| C9 | H37 | 1.091274 |
| C10 | H39 | 1.095657 |
| C10 | H40 | 1.095749 |
| C10 | C12 | 1.522891 |
| C11 | H41 | 1.094249 |
| C11 | C13 | 1.537797 |
| C11 | H42 | 1.090877 |
| C12 | H44 | 1.094391 |
| C12 | C14 | 1.523603 |
| C12 | H43 | 1.095100 |
| C13 | H45 | 1.088802 |
| C13 | H46 | 1.092609 |
| C13 | C15 | 1.501844 |
| C14 | C16 | 1.526381 |
| C14 | H48 | 1.095883 |
| C14 | H47 | 1.094663 |
| C15 | C18 | 1.489019 |
| C15 | C17 | 1.338902 |
| C16 | C21 | 1.523200 |
| C16 | H49 | 1.093525 |
| C16 | H50 | 1.094667 |
| C17 | C22 | 1.486355 |
| C18 | C19 | 1.486469 |
| C19 | C20 | 1.393278 |
| C19 | C23 | 1.389218 |
| C20 | C24 | 1.389216 |
| C20 | C22 | 1.475545 |
| C21 | H53 | 1.090068 |
| C21 | H52 | 1.091574 |
| C21 | H51 | 1.090305 |
| C23 | C25 | 1.384645 |
| C23 | H54 | 1.081347 |
| C24 | H55 | 1.081482 |
| C24 | C26 | 1.384124 |
| C25 | C26 | 1.389036 |
| C25 | H56 | 1.081891 |
| C26 | H57 | 1.081713 |
| C27 | C28 | 1.494826 |
| C28 | H59 | 1.085853 |
| C28 | H58 | 1.088701 |
| C28 | H60 | 1.091218 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86878589 | Eh |
| Nuclear Repulsion | 2821.56536014 | Eh |
| Electronic Energy | -4056.43414603 | Eh |
| One Electron Energy | -7288.91982956 | Eh |
| Two Electron Energy | 3232.48568353 | Eh |
| Potential Energy | -2464.22090113 | Eh |
| Kinetic Energy | 1229.35211524 | Eh |
| Virial Ratio | 2.00448746 | |
| Dispersion correction | -0.037510556 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.29191 | 8.23419 | -0.05772 |
| y | 32.40765 | -32.76317 | -0.35552 |
| z | -8.44702 | 8.54604 | 0.09902 |
| μ [Debye] | 0.94946 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86878589 | Eh |
| Final Single Point Energy | -1234.90629644 | |
| Nuclear Repulsion | 2821.56536014 | Eh |
| Dispersion correction | -0.037510556 | Eh |
Report data
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