GENERAL INFO
| Title: | Methoprene_CONF392_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349792 |
| 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 | 1.397407 |
| O1 | C7 | 1.419583 |
| O2 | C20 | 1.434100 |
| O2 | C19 | 1.338092 |
| O3 | C19 | 1.206099 |
| C4 | H24 | 1.093824 |
| C4 | H23 | 1.091505 |
| C4 | C6 | 1.526546 |
| C4 | C5 | 1.524767 |
| C5 | H26 | 1.094543 |
| C5 | H25 | 1.095648 |
| C5 | C7 | 1.533743 |
| C6 | H27 | 1.095077 |
| C6 | H28 | 1.095808 |
| C6 | C8 | 1.531116 |
| C7 | C10 | 1.530264 |
| C7 | C11 | 1.530452 |
| C8 | H29 | 1.096999 |
| C8 | C12 | 1.524642 |
| C8 | C9 | 1.536476 |
| C9 | H31 | 1.095285 |
| C9 | C13 | 1.491448 |
| C9 | H30 | 1.095053 |
| C10 | H33 | 1.090860 |
| C10 | H32 | 1.091291 |
| C10 | H34 | 1.090848 |
| C11 | H37 | 1.091355 |
| C11 | H35 | 1.090681 |
| C11 | H36 | 1.091175 |
| C12 | H40 | 1.090919 |
| C12 | H38 | 1.092753 |
| C12 | H39 | 1.089808 |
| C13 | C15 | 1.335304 |
| C13 | H41 | 1.086675 |
| C14 | H42 | 1.096112 |
| C14 | H43 | 1.089948 |
| C14 | H44 | 1.096480 |
| C15 | H45 | 1.086522 |
| C15 | C16 | 1.460837 |
| C16 | C17 | 1.496765 |
| C16 | C18 | 1.347399 |
| C17 | H48 | 1.082585 |
| C17 | H46 | 1.091765 |
| C17 | H47 | 1.091627 |
| C18 | C19 | 1.471364 |
| C18 | H49 | 1.083816 |
| C20 | C21 | 1.516178 |
| C20 | C22 | 1.518916 |
| C20 | H50 | 1.093164 |
| C21 | H51 | 1.090858 |
| C21 | H52 | 1.090042 |
| C21 | H53 | 1.089824 |
| C22 | H56 | 1.090642 |
| C22 | H54 | 1.088677 |
| C22 | H55 | 1.091060 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26875169 | Eh |
| Nuclear Repulsion | 1748.65038521 | Eh |
| Electronic Energy | -2718.91913689 | Eh |
| One Electron Energy | -4789.28713951 | Eh |
| Two Electron Energy | 2070.36800262 | Eh |
| Potential Energy | -1935.91230271 | Eh |
| Kinetic Energy | 965.64355102 | Eh |
| Virial Ratio | 2.00478976 | |
| Dispersion correction | -0.024032033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.15599 | 21.62024 | -0.53575 |
| y | 6.81028 | -6.35999 | 0.45028 |
| z | 1.47479 | -1.10481 | 0.36998 |
| μ [Debye] | 2.01215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26875169 | Eh |
| Final Single Point Energy | -970.29278372 | |
| Nuclear Repulsion | 1748.65038521 | Eh |
| Dispersion correction | -0.024032033 | Eh |
Report data
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