GENERAL INFO
| Title: | Methoprene_CONF305_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349812 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H34O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.397381 |
| O1 | C7 | 1.419354 |
| O2 | C20 | 1.434381 |
| O2 | C19 | 1.338367 |
| O3 | C19 | 1.205832 |
| C4 | C5 | 1.524607 |
| C4 | H24 | 1.093447 |
| C4 | C6 | 1.524448 |
| C4 | H23 | 1.092728 |
| C5 | C7 | 1.532982 |
| C5 | H26 | 1.094739 |
| C5 | H25 | 1.095176 |
| C6 | H27 | 1.097347 |
| C6 | C8 | 1.528892 |
| C6 | H28 | 1.093988 |
| C7 | C11 | 1.530200 |
| C7 | C10 | 1.530621 |
| C8 | H29 | 1.097674 |
| C8 | C9 | 1.539639 |
| C8 | C12 | 1.524515 |
| C9 | H31 | 1.094652 |
| C9 | H30 | 1.095411 |
| C9 | C13 | 1.491185 |
| C10 | H33 | 1.091247 |
| C10 | H32 | 1.090679 |
| C10 | H34 | 1.091012 |
| C11 | H35 | 1.091292 |
| C11 | H37 | 1.090942 |
| C11 | H36 | 1.090489 |
| C12 | H38 | 1.092550 |
| C12 | H40 | 1.089774 |
| C12 | H39 | 1.091141 |
| C13 | C15 | 1.335253 |
| C13 | H41 | 1.086342 |
| C14 | H42 | 1.096194 |
| C14 | H43 | 1.096139 |
| C14 | H44 | 1.089957 |
| C15 | H45 | 1.086537 |
| C15 | C16 | 1.460948 |
| C16 | C17 | 1.496957 |
| C16 | C18 | 1.347379 |
| C17 | H48 | 1.082535 |
| C17 | H46 | 1.091540 |
| C17 | H47 | 1.091781 |
| C18 | C19 | 1.470959 |
| C18 | H49 | 1.083771 |
| C20 | H50 | 1.093177 |
| C20 | C21 | 1.519040 |
| C20 | C22 | 1.515918 |
| C21 | H52 | 1.090560 |
| C21 | H53 | 1.088667 |
| C21 | H51 | 1.091012 |
| C22 | H54 | 1.090779 |
| C22 | H55 | 1.089981 |
| C22 | H56 | 1.089792 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26937871 | Eh |
| Nuclear Repulsion | 1782.64160568 | Eh |
| Electronic Energy | -2752.91098439 | Eh |
| One Electron Energy | -4857.49637786 | Eh |
| Two Electron Energy | 2104.58539348 | Eh |
| Potential Energy | -1935.91942155 | Eh |
| Kinetic Energy | 965.65004284 | Eh |
| Virial Ratio | 2.00478365 | |
| Dispersion correction | -0.023449324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.20060 | 20.38881 | -0.81179 |
| y | 13.43258 | -13.03346 | 0.39912 |
| z | 5.72705 | -5.08200 | 0.64505 |
| μ [Debye] | 2.82401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26937871 | Eh |
| Final Single Point Energy | -970.29282804 | |
| Nuclear Repulsion | 1782.64160568 | Eh |
| Dispersion correction | -0.023449324 | Eh |
Report data
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