GENERAL INFO
| Title: | Methoprene_CONF175_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349853 |
| 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 | 1.397824 |
| O1 | C7 | 1.421445 |
| O2 | C20 | 1.434122 |
| O2 | C19 | 1.338421 |
| O3 | C19 | 1.206321 |
| C4 | H23 | 1.090043 |
| C4 | H24 | 1.094560 |
| C4 | C5 | 1.523773 |
| C4 | C6 | 1.523898 |
| C5 | C7 | 1.532842 |
| C5 | H26 | 1.094403 |
| C5 | H25 | 1.095293 |
| C6 | H28 | 1.095083 |
| C6 | H27 | 1.095351 |
| C6 | C8 | 1.528715 |
| C7 | C10 | 1.530021 |
| C7 | C11 | 1.529858 |
| C8 | C9 | 1.542968 |
| C8 | H29 | 1.096558 |
| C8 | C12 | 1.525419 |
| C9 | C13 | 1.494600 |
| C9 | H30 | 1.091593 |
| C9 | H31 | 1.094631 |
| C10 | H32 | 1.091225 |
| C10 | H34 | 1.090637 |
| C10 | H33 | 1.091026 |
| C11 | H35 | 1.090345 |
| C11 | H37 | 1.091235 |
| C11 | H36 | 1.090742 |
| C12 | H40 | 1.091446 |
| C12 | H38 | 1.090721 |
| C12 | H39 | 1.091863 |
| C13 | H41 | 1.085462 |
| C13 | C15 | 1.336352 |
| C14 | H42 | 1.089994 |
| C14 | H43 | 1.095913 |
| C14 | H44 | 1.095918 |
| C15 | C16 | 1.461457 |
| C15 | H45 | 1.086856 |
| C16 | C18 | 1.347761 |
| C16 | C17 | 1.496927 |
| C17 | H47 | 1.082542 |
| C17 | H48 | 1.091860 |
| C17 | H46 | 1.091436 |
| C18 | C19 | 1.471601 |
| C18 | H49 | 1.084065 |
| C20 | C22 | 1.516095 |
| C20 | H50 | 1.093236 |
| C20 | C21 | 1.519066 |
| C21 | H53 | 1.090632 |
| C21 | H51 | 1.088620 |
| C21 | H52 | 1.091053 |
| C22 | H54 | 1.090822 |
| C22 | H55 | 1.090074 |
| C22 | H56 | 1.089782 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26842173 | Eh |
| Nuclear Repulsion | 1877.61281926 | Eh |
| Electronic Energy | -2847.88124099 | Eh |
| One Electron Energy | -5047.57197251 | Eh |
| Two Electron Energy | 2199.69073152 | Eh |
| Potential Energy | -1935.91414230 | Eh |
| Kinetic Energy | 965.64572058 | Eh |
| Virial Ratio | 2.00478716 | |
| Dispersion correction | -0.025691344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.20040 | 14.44947 | -0.75093 |
| y | 10.52546 | -9.60302 | 0.92244 |
| z | 1.76739 | -1.89141 | -0.12402 |
| μ [Debye] | 3.03974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26842173 | Eh |
| Final Single Point Energy | -970.29411307 | |
| Nuclear Repulsion | 1877.61281926 | Eh |
| Dispersion correction | -0.025691344 | Eh |
Report data
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