GENERAL INFO
| Title: | Methoprene_CONF725_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349729 |
| 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 | 1.421337 |
| O1 | C14 | 1.397403 |
| O2 | C20 | 1.434198 |
| O2 | C19 | 1.337922 |
| O3 | C19 | 1.205964 |
| C4 | H23 | 1.092435 |
| C4 | C6 | 1.527580 |
| C4 | H24 | 1.092871 |
| C4 | C5 | 1.525458 |
| C5 | C7 | 1.537761 |
| C5 | H26 | 1.095121 |
| C5 | H25 | 1.094824 |
| C6 | C8 | 1.530208 |
| C6 | H27 | 1.094081 |
| C6 | H28 | 1.096165 |
| C7 | C11 | 1.525083 |
| C7 | C10 | 1.530152 |
| C8 | C9 | 1.540339 |
| C8 | H29 | 1.095718 |
| C8 | C12 | 1.525437 |
| C9 | H30 | 1.093521 |
| C9 | C13 | 1.492508 |
| C9 | H31 | 1.095375 |
| C10 | H32 | 1.090659 |
| C10 | H33 | 1.091316 |
| C10 | H34 | 1.091423 |
| C11 | H37 | 1.089606 |
| C11 | H36 | 1.090666 |
| C11 | H35 | 1.090639 |
| C12 | H39 | 1.091920 |
| C12 | H38 | 1.089783 |
| C12 | H40 | 1.091558 |
| C13 | C15 | 1.335363 |
| C13 | H41 | 1.085500 |
| C14 | H42 | 1.095951 |
| C14 | H43 | 1.089951 |
| C14 | H44 | 1.097044 |
| C15 | H45 | 1.086621 |
| C15 | C16 | 1.460813 |
| C16 | C17 | 1.496814 |
| C16 | C18 | 1.347202 |
| C17 | H46 | 1.082520 |
| C17 | H48 | 1.091550 |
| C17 | H47 | 1.091744 |
| C18 | H49 | 1.083725 |
| C18 | C19 | 1.471137 |
| C20 | H50 | 1.093120 |
| C20 | C22 | 1.515955 |
| C20 | C21 | 1.518610 |
| C21 | H51 | 1.091026 |
| C21 | H52 | 1.090574 |
| C21 | H53 | 1.088786 |
| C22 | H54 | 1.089819 |
| C22 | H56 | 1.089997 |
| C22 | H55 | 1.090859 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26701357 | Eh |
| Nuclear Repulsion | 1775.66236451 | Eh |
| Electronic Energy | -2745.92937807 | Eh |
| One Electron Energy | -4843.25084790 | Eh |
| Two Electron Energy | 2097.32146983 | Eh |
| Potential Energy | -1935.91857342 | Eh |
| Kinetic Energy | 965.65155985 | Eh |
| Virial Ratio | 2.00477963 | |
| Dispersion correction | -0.025111459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.49547 | 20.02004 | -0.47543 |
| y | 11.05049 | -10.71807 | 0.33242 |
| z | -2.43667 | 1.59862 | -0.83805 |
| μ [Debye] | 2.59072 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26701357 | Eh |
| Final Single Point Energy | -970.29212502 | |
| Nuclear Repulsion | 1775.66236451 | Eh |
| Dispersion correction | -0.025111459 | Eh |
Report data
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