GENERAL INFO
| Title: | Methoprene_CONF670_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349738 |
| 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 | 1.419675 |
| O1 | C14 | 1.397660 |
| O2 | C20 | 1.434372 |
| O2 | C19 | 1.337893 |
| O3 | C19 | 1.206097 |
| C4 | H23 | 1.093903 |
| C4 | H24 | 1.092259 |
| C4 | C6 | 1.525015 |
| C4 | C5 | 1.524067 |
| C5 | H25 | 1.095135 |
| C5 | H26 | 1.096208 |
| C5 | C7 | 1.538305 |
| C6 | H27 | 1.097085 |
| C6 | H28 | 1.095887 |
| C6 | C8 | 1.529860 |
| C7 | C10 | 1.525500 |
| C7 | C11 | 1.530389 |
| C8 | C9 | 1.538913 |
| C8 | C12 | 1.525116 |
| C8 | H29 | 1.096737 |
| C9 | H31 | 1.093427 |
| C9 | C13 | 1.493252 |
| C9 | H30 | 1.096067 |
| C10 | H34 | 1.090612 |
| C10 | H33 | 1.090343 |
| C10 | H32 | 1.089749 |
| C11 | H35 | 1.090597 |
| C11 | H36 | 1.091155 |
| C11 | H37 | 1.091270 |
| C12 | H39 | 1.093313 |
| C12 | H38 | 1.089867 |
| C12 | H40 | 1.090402 |
| C13 | H41 | 1.085066 |
| C13 | C15 | 1.335347 |
| C14 | H43 | 1.095974 |
| C14 | H42 | 1.090099 |
| C14 | H44 | 1.097081 |
| C15 | H45 | 1.086776 |
| C15 | C16 | 1.461080 |
| C16 | C18 | 1.347344 |
| C16 | C17 | 1.497149 |
| C17 | H48 | 1.082546 |
| C17 | H46 | 1.091506 |
| C17 | H47 | 1.091909 |
| C18 | H49 | 1.083879 |
| C18 | C19 | 1.471219 |
| C20 | H50 | 1.093106 |
| C20 | C22 | 1.516018 |
| C20 | C21 | 1.519057 |
| C21 | H51 | 1.091083 |
| C21 | H52 | 1.090597 |
| C21 | H53 | 1.088732 |
| C22 | H55 | 1.090911 |
| C22 | H56 | 1.090003 |
| C22 | H54 | 1.089829 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26877021 | Eh |
| Nuclear Repulsion | 1725.23151141 | Eh |
| Electronic Energy | -2695.50028162 | Eh |
| One Electron Energy | -4742.36406697 | Eh |
| Two Electron Energy | 2046.86378535 | Eh |
| Potential Energy | -1935.91006002 | Eh |
| Kinetic Energy | 965.64128981 | Eh |
| Virial Ratio | 2.00479213 | |
| Dispersion correction | -0.023384504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.87130 | 23.15091 | -0.72039 |
| y | 12.74310 | -12.61818 | 0.12491 |
| z | 2.18891 | -1.56560 | 0.62330 |
| μ [Debye] | 2.44207 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26877021 | Eh |
| Final Single Point Energy | -970.29215471 | |
| Nuclear Repulsion | 1725.23151141 | Eh |
| Dispersion correction | -0.023384504 | Eh |
Report data
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