GENERAL INFO
| Title: | Methoprene_CONF51_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349769 |
| 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 | 1.399910 |
| O1 | C7 | 1.419978 |
| O2 | C19 | 1.337917 |
| O2 | C20 | 1.434931 |
| O3 | C19 | 1.206041 |
| C4 | H23 | 1.092073 |
| C4 | H24 | 1.094475 |
| C4 | C5 | 1.524188 |
| C4 | C6 | 1.523122 |
| C5 | C7 | 1.536899 |
| C5 | H25 | 1.096036 |
| C5 | H26 | 1.094785 |
| C6 | H28 | 1.096322 |
| C6 | H27 | 1.095538 |
| C6 | C8 | 1.528668 |
| C7 | C10 | 1.531169 |
| C7 | C11 | 1.525238 |
| C8 | H29 | 1.096280 |
| C8 | C9 | 1.540785 |
| C8 | C12 | 1.526031 |
| C9 | H31 | 1.095839 |
| C9 | H30 | 1.092374 |
| C9 | C13 | 1.492636 |
| C10 | H32 | 1.091245 |
| C10 | H34 | 1.090993 |
| C10 | H33 | 1.090662 |
| C11 | H35 | 1.090770 |
| C11 | H36 | 1.089804 |
| C11 | H37 | 1.090554 |
| C12 | H38 | 1.091913 |
| C12 | H40 | 1.090893 |
| C12 | H39 | 1.091203 |
| C13 | H41 | 1.085908 |
| C13 | C15 | 1.335892 |
| C14 | H42 | 1.096300 |
| C14 | H44 | 1.096916 |
| C14 | H43 | 1.090512 |
| C15 | H45 | 1.086811 |
| C15 | C16 | 1.460618 |
| C16 | C18 | 1.347456 |
| C16 | C17 | 1.496321 |
| C17 | H46 | 1.082638 |
| C17 | H47 | 1.092028 |
| C17 | H48 | 1.091593 |
| C18 | C19 | 1.470982 |
| C18 | H49 | 1.083814 |
| C20 | C21 | 1.515890 |
| C20 | C22 | 1.518726 |
| C20 | H50 | 1.093136 |
| C21 | H52 | 1.089958 |
| C21 | H53 | 1.090996 |
| C21 | H51 | 1.090009 |
| C22 | H55 | 1.088755 |
| C22 | H54 | 1.090530 |
| C22 | H56 | 1.091227 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26913779 | Eh |
| Nuclear Repulsion | 1898.51637012 | Eh |
| Electronic Energy | -2868.78550791 | Eh |
| One Electron Energy | -5089.00940597 | Eh |
| Two Electron Energy | 2220.22389806 | Eh |
| Potential Energy | -1935.91444334 | Eh |
| Kinetic Energy | 965.64530555 | Eh |
| Virial Ratio | 2.00478833 | |
| Dispersion correction | -0.027408169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.85847 | 15.21812 | -0.64035 |
| y | 8.39217 | -8.21642 | 0.17575 |
| z | 4.22205 | -4.18766 | 0.03439 |
| μ [Debye] | 1.69010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26913779 | Eh |
| Final Single Point Energy | -970.29654596 | |
| Nuclear Repulsion | 1898.51637012 | Eh |
| Dispersion correction | -0.027408169 | Eh |
Report data
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