GENERAL INFO
| Title: | Methoprene_CONF538_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349759 |
| 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 | 1.398062 |
| O1 | C7 | 1.422153 |
| O2 | C20 | 1.435027 |
| O2 | C19 | 1.337393 |
| O3 | C19 | 1.206161 |
| C4 | C6 | 1.525257 |
| C4 | H23 | 1.093104 |
| C4 | C5 | 1.525743 |
| C4 | H24 | 1.094013 |
| C5 | H26 | 1.095151 |
| C5 | H25 | 1.095657 |
| C5 | C7 | 1.538175 |
| C6 | H28 | 1.096587 |
| C6 | H27 | 1.095155 |
| C6 | C8 | 1.530052 |
| C7 | C11 | 1.530861 |
| C7 | C10 | 1.524897 |
| C8 | H29 | 1.097856 |
| C8 | C12 | 1.524493 |
| C8 | C9 | 1.535711 |
| C9 | H30 | 1.095062 |
| C9 | C13 | 1.491253 |
| C9 | H31 | 1.094905 |
| C10 | H32 | 1.090995 |
| C10 | H33 | 1.089372 |
| C10 | H34 | 1.090486 |
| C11 | H37 | 1.091563 |
| C11 | H36 | 1.091174 |
| C11 | H35 | 1.089766 |
| C12 | H38 | 1.090068 |
| C12 | H39 | 1.090839 |
| C12 | H40 | 1.092590 |
| C13 | C15 | 1.335168 |
| C13 | H41 | 1.086639 |
| C14 | H42 | 1.096154 |
| C14 | H43 | 1.090007 |
| C14 | H44 | 1.096071 |
| C15 | H45 | 1.086453 |
| C15 | C16 | 1.461406 |
| C16 | C18 | 1.347423 |
| C16 | C17 | 1.496775 |
| C17 | H47 | 1.082455 |
| C17 | H48 | 1.091667 |
| C17 | H46 | 1.091712 |
| C18 | H49 | 1.083826 |
| C18 | C19 | 1.472021 |
| C20 | C21 | 1.518430 |
| C20 | H50 | 1.093349 |
| C20 | C22 | 1.516170 |
| C21 | H51 | 1.088441 |
| C21 | H52 | 1.091080 |
| C21 | H53 | 1.090600 |
| C22 | H55 | 1.090933 |
| C22 | H56 | 1.089969 |
| C22 | H54 | 1.089746 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26845289 | Eh |
| Nuclear Repulsion | 1722.99193329 | Eh |
| Electronic Energy | -2693.26038618 | Eh |
| One Electron Energy | -4737.74749651 | Eh |
| Two Electron Energy | 2044.48711032 | Eh |
| Potential Energy | -1935.91142272 | Eh |
| Kinetic Energy | 965.64296983 | Eh |
| Virial Ratio | 2.00479006 | |
| Dispersion correction | -0.023325978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.96888 | 19.89311 | -0.07577 |
| y | 9.63341 | -9.36934 | 0.26406 |
| z | 4.76692 | -4.08607 | 0.68086 |
| μ [Debye] | 1.86617 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26845289 | Eh |
| Final Single Point Energy | -970.29177887 | |
| Nuclear Repulsion | 1722.99193329 | Eh |
| Dispersion correction | -0.023325978 | Eh |
Report data
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