GENERAL INFO
| Title: | Methoprene_CONF505_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349770 |
| 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 | 1.419417 |
| O1 | C14 | 1.396784 |
| O2 | C20 | 1.434264 |
| O2 | C19 | 1.338060 |
| O3 | C19 | 1.206012 |
| C4 | H23 | 1.092809 |
| C4 | C6 | 1.524684 |
| C4 | C5 | 1.524472 |
| C4 | H24 | 1.093234 |
| C5 | H25 | 1.095272 |
| C5 | H26 | 1.094744 |
| C5 | C7 | 1.532831 |
| C6 | C8 | 1.528258 |
| C6 | H27 | 1.095548 |
| C6 | H28 | 1.095886 |
| C7 | C11 | 1.530224 |
| C7 | C10 | 1.530545 |
| C8 | C9 | 1.540277 |
| C8 | H29 | 1.096536 |
| C8 | C12 | 1.525704 |
| C9 | C13 | 1.492771 |
| C9 | H30 | 1.093522 |
| C9 | H31 | 1.095556 |
| C10 | H32 | 1.091142 |
| C10 | H34 | 1.090705 |
| C10 | H33 | 1.091038 |
| C11 | H36 | 1.091278 |
| C11 | H35 | 1.090819 |
| C11 | H37 | 1.090386 |
| C12 | H40 | 1.091598 |
| C12 | H39 | 1.091983 |
| C12 | H38 | 1.089553 |
| C13 | H41 | 1.085603 |
| C13 | C15 | 1.335591 |
| C14 | H43 | 1.096302 |
| C14 | H42 | 1.089970 |
| C14 | H44 | 1.096167 |
| C15 | C16 | 1.461226 |
| C15 | H45 | 1.086619 |
| C16 | C18 | 1.347487 |
| C16 | C17 | 1.496977 |
| C17 | H48 | 1.082590 |
| C17 | H46 | 1.091803 |
| C17 | H47 | 1.091571 |
| C18 | C19 | 1.471292 |
| C18 | H49 | 1.083870 |
| C20 | C22 | 1.518952 |
| C20 | C21 | 1.516132 |
| C20 | H50 | 1.093053 |
| C21 | H51 | 1.089755 |
| C21 | H52 | 1.090878 |
| C21 | H53 | 1.090033 |
| C22 | H55 | 1.090592 |
| C22 | H54 | 1.091128 |
| C22 | H56 | 1.088709 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26843266 | Eh |
| Nuclear Repulsion | 1767.72258123 | Eh |
| Electronic Energy | -2737.99101389 | Eh |
| One Electron Energy | -4827.59498090 | Eh |
| Two Electron Energy | 2089.60396701 | Eh |
| Potential Energy | -1935.91510756 | Eh |
| Kinetic Energy | 965.64667490 | Eh |
| Virial Ratio | 2.00478618 | |
| Dispersion correction | -0.023699512 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.34474 | 18.75805 | -0.58669 |
| y | 14.08251 | -13.49516 | 0.58735 |
| z | 3.62651 | -3.75556 | -0.12905 |
| μ [Debye] | 2.13547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26843266 | Eh |
| Final Single Point Energy | -970.29213217 | |
| Nuclear Repulsion | 1767.72258123 | Eh |
| Dispersion correction | -0.023699512 | Eh |
Report data
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