GENERAL INFO
| Title: | Methoprene_CONF196_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349844 |
| 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 | 1.420526 |
| O1 | C14 | 1.398220 |
| O2 | C20 | 1.434979 |
| O2 | C19 | 1.337836 |
| O3 | C19 | 1.205976 |
| C4 | H23 | 1.093775 |
| C4 | H24 | 1.093085 |
| C4 | C6 | 1.524090 |
| C4 | C5 | 1.524457 |
| C5 | H26 | 1.094794 |
| C5 | H25 | 1.096022 |
| C5 | C7 | 1.536886 |
| C6 | H27 | 1.097078 |
| C6 | C8 | 1.529265 |
| C6 | H28 | 1.094433 |
| C7 | C11 | 1.525220 |
| C7 | C10 | 1.530612 |
| C8 | H29 | 1.097773 |
| C8 | C9 | 1.539154 |
| C8 | C12 | 1.524453 |
| C9 | H30 | 1.095426 |
| C9 | H31 | 1.094621 |
| C9 | C13 | 1.491094 |
| C10 | H34 | 1.091087 |
| C10 | H32 | 1.091299 |
| C10 | H33 | 1.090635 |
| C11 | H35 | 1.090698 |
| C11 | H36 | 1.089763 |
| C11 | H37 | 1.090525 |
| C12 | H38 | 1.089889 |
| C12 | H39 | 1.092487 |
| C12 | H40 | 1.091053 |
| C13 | H41 | 1.086367 |
| C13 | C15 | 1.335244 |
| C14 | H43 | 1.089964 |
| C14 | H44 | 1.096870 |
| C14 | H42 | 1.095998 |
| C15 | H45 | 1.086575 |
| C15 | C16 | 1.461305 |
| C16 | C17 | 1.497036 |
| C16 | C18 | 1.347356 |
| C17 | H47 | 1.082533 |
| C17 | H48 | 1.091621 |
| C17 | H46 | 1.091768 |
| C18 | C19 | 1.471435 |
| C18 | H49 | 1.083863 |
| C20 | C22 | 1.516086 |
| C20 | C21 | 1.518891 |
| C20 | H50 | 1.093203 |
| C21 | H52 | 1.088666 |
| C21 | H51 | 1.090599 |
| C21 | H53 | 1.091039 |
| C22 | H56 | 1.090853 |
| C22 | H54 | 1.089980 |
| C22 | H55 | 1.089797 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26969678 | Eh |
| Nuclear Repulsion | 1795.02607015 | Eh |
| Electronic Energy | -2765.29576693 | Eh |
| One Electron Energy | -4881.97769535 | Eh |
| Two Electron Energy | 2116.68192842 | Eh |
| Potential Energy | -1935.91625584 | Eh |
| Kinetic Energy | 965.64655906 | Eh |
| Virial Ratio | 2.00478761 | |
| Dispersion correction | -0.023902656 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.15490 | 17.92051 | -0.23439 |
| y | 10.71003 | -10.76934 | -0.05932 |
| z | 6.15465 | -5.37350 | 0.78115 |
| μ [Debye] | 2.07846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26969678 | Eh |
| Final Single Point Energy | -970.29359944 | |
| Nuclear Repulsion | 1795.02607015 | Eh |
| Dispersion correction | -0.023902656 | Eh |
Report data
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