GENERAL INFO
| Title: | Methoprene_CONF251_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349823 |
| 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 | 1.399066 |
| O1 | C7 | 1.416270 |
| O2 | C20 | 1.434902 |
| O2 | C19 | 1.336867 |
| O3 | C19 | 1.205985 |
| C4 | H24 | 1.091655 |
| C4 | C5 | 1.526829 |
| C4 | H23 | 1.092483 |
| C4 | C6 | 1.526312 |
| C5 | H26 | 1.095287 |
| C5 | C7 | 1.542002 |
| C5 | H25 | 1.095828 |
| C6 | H28 | 1.096111 |
| C6 | H27 | 1.095732 |
| C6 | C8 | 1.531484 |
| C7 | C11 | 1.530399 |
| C7 | C10 | 1.526236 |
| C8 | H29 | 1.096935 |
| C8 | C9 | 1.539175 |
| C8 | C12 | 1.527005 |
| C9 | H30 | 1.096961 |
| C9 | C13 | 1.491853 |
| C9 | H31 | 1.094642 |
| C10 | H33 | 1.090238 |
| C10 | H32 | 1.090345 |
| C10 | H34 | 1.090475 |
| C11 | H35 | 1.091604 |
| C11 | H37 | 1.091174 |
| C11 | H36 | 1.090755 |
| C12 | H38 | 1.090712 |
| C12 | H39 | 1.092406 |
| C12 | H40 | 1.091032 |
| C13 | H41 | 1.086608 |
| C13 | C15 | 1.335450 |
| C14 | H43 | 1.096245 |
| C14 | H44 | 1.094797 |
| C14 | H42 | 1.089802 |
| C15 | H45 | 1.086530 |
| C15 | C16 | 1.461264 |
| C16 | C17 | 1.496971 |
| C16 | C18 | 1.347455 |
| C17 | H48 | 1.082584 |
| C17 | H46 | 1.091413 |
| C17 | H47 | 1.092700 |
| C18 | H49 | 1.083840 |
| C18 | C19 | 1.471840 |
| C20 | C21 | 1.516014 |
| C20 | H50 | 1.093277 |
| C20 | C22 | 1.518364 |
| C21 | H52 | 1.089948 |
| C21 | H51 | 1.090792 |
| C21 | H53 | 1.089829 |
| C22 | H54 | 1.090562 |
| C22 | H56 | 1.091023 |
| C22 | H55 | 1.088648 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26515815 | Eh |
| Nuclear Repulsion | 1906.44907175 | Eh |
| Electronic Energy | -2876.71422989 | Eh |
| One Electron Energy | -5104.80791004 | Eh |
| Two Electron Energy | 2228.09368015 | Eh |
| Potential Energy | -1935.91303402 | Eh |
| Kinetic Energy | 965.64787588 | Eh |
| Virial Ratio | 2.00478154 | |
| Dispersion correction | -0.028656930 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.40255 | 15.97043 | -0.43213 |
| y | 2.73053 | -3.24189 | -0.51137 |
| z | 0.97750 | -0.81722 | 0.16027 |
| μ [Debye] | 1.74982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26515815 | Eh |
| Final Single Point Energy | -970.29381508 | |
| Nuclear Repulsion | 1906.44907175 | Eh |
| Dispersion correction | -0.028656930 | Eh |
Report data
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