GENERAL INFO
| Title: | Methoprene_CONF278_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349818 |
| 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 | C7 | 1.420913 |
| O1 | C14 | 1.397346 |
| O2 | C20 | 1.435107 |
| O2 | C19 | 1.337703 |
| O3 | C19 | 1.206033 |
| C4 | H23 | 1.092656 |
| C4 | C6 | 1.524425 |
| C4 | H24 | 1.093148 |
| C4 | C5 | 1.523913 |
| C5 | H26 | 1.094723 |
| C5 | H25 | 1.096179 |
| C5 | C7 | 1.537108 |
| C6 | C8 | 1.531748 |
| C6 | H27 | 1.094938 |
| C6 | H28 | 1.095436 |
| C7 | C11 | 1.525327 |
| C7 | C10 | 1.530280 |
| C8 | C12 | 1.525147 |
| C8 | H29 | 1.096981 |
| C8 | C9 | 1.536380 |
| C9 | H31 | 1.093420 |
| C9 | H30 | 1.096199 |
| C9 | C13 | 1.490956 |
| C10 | H34 | 1.091446 |
| C10 | H33 | 1.091159 |
| C10 | H32 | 1.090608 |
| C11 | H36 | 1.090515 |
| C11 | H37 | 1.090768 |
| C11 | H35 | 1.089685 |
| C12 | H40 | 1.091094 |
| C12 | H39 | 1.091214 |
| C12 | H38 | 1.091044 |
| C13 | C15 | 1.335562 |
| C13 | H41 | 1.086745 |
| C14 | H42 | 1.095960 |
| C14 | H43 | 1.089842 |
| C14 | H44 | 1.096794 |
| C15 | H45 | 1.086782 |
| C15 | C16 | 1.461531 |
| C16 | C17 | 1.496981 |
| C16 | C18 | 1.347402 |
| C17 | H47 | 1.082288 |
| C17 | H46 | 1.091624 |
| C17 | H48 | 1.091724 |
| C18 | C19 | 1.471847 |
| C18 | H49 | 1.083875 |
| C20 | H50 | 1.093231 |
| C20 | C21 | 1.516182 |
| C20 | C22 | 1.518982 |
| C21 | H51 | 1.089766 |
| C21 | H52 | 1.090754 |
| C21 | H53 | 1.090014 |
| C22 | H54 | 1.091062 |
| C22 | H55 | 1.090572 |
| C22 | H56 | 1.088522 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26930784 | Eh |
| Nuclear Repulsion | 1821.06444158 | Eh |
| Electronic Energy | -2791.33374942 | Eh |
| One Electron Energy | -4934.09453075 | Eh |
| Two Electron Energy | 2142.76078133 | Eh |
| Potential Energy | -1935.91599404 | Eh |
| Kinetic Energy | 965.64668621 | Eh |
| Virial Ratio | 2.00478707 | |
| Dispersion correction | -0.024914013 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.87715 | 16.38915 | -0.48800 |
| y | 7.94193 | -7.85185 | 0.09009 |
| z | 1.72869 | -1.70643 | 0.02225 |
| μ [Debye] | 1.26263 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26930784 | Eh |
| Final Single Point Energy | -970.29422185 | |
| Nuclear Repulsion | 1821.06444158 | Eh |
| Dispersion correction | -0.024914013 | Eh |
Report data
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