GENERAL INFO
| Title: | Methoprene_CONF307_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349811 |
| 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 | 1.397548 |
| O1 | C7 | 1.420119 |
| O2 | C20 | 1.434470 |
| O2 | C19 | 1.337983 |
| O3 | C19 | 1.205920 |
| C4 | H23 | 1.093225 |
| C4 | H24 | 1.094401 |
| C4 | C5 | 1.524105 |
| C4 | C6 | 1.524503 |
| C5 | H26 | 1.094777 |
| C5 | C7 | 1.537730 |
| C5 | H25 | 1.096116 |
| C6 | C8 | 1.529350 |
| C6 | H27 | 1.095352 |
| C6 | H28 | 1.096121 |
| C7 | C10 | 1.531035 |
| C7 | C11 | 1.524833 |
| C8 | C12 | 1.524113 |
| C8 | H29 | 1.096562 |
| C8 | C9 | 1.540659 |
| C9 | C13 | 1.492345 |
| C9 | H31 | 1.093362 |
| C9 | H30 | 1.094111 |
| C10 | H33 | 1.091098 |
| C10 | H32 | 1.090559 |
| C10 | H34 | 1.091304 |
| C11 | H37 | 1.090407 |
| C11 | H35 | 1.090641 |
| C11 | H36 | 1.089733 |
| C12 | H40 | 1.091379 |
| C12 | H38 | 1.090967 |
| C12 | H39 | 1.091120 |
| C13 | C15 | 1.335580 |
| C13 | H41 | 1.086031 |
| C14 | H43 | 1.097381 |
| C14 | H44 | 1.095994 |
| C14 | H42 | 1.089897 |
| C15 | C16 | 1.461155 |
| C15 | H45 | 1.086656 |
| C16 | C18 | 1.347439 |
| C16 | C17 | 1.496725 |
| C17 | H47 | 1.091814 |
| C17 | H48 | 1.082586 |
| C17 | H46 | 1.091698 |
| C18 | C19 | 1.471806 |
| C18 | H49 | 1.083814 |
| C20 | C21 | 1.518703 |
| C20 | C22 | 1.516181 |
| C20 | H50 | 1.093142 |
| C21 | H52 | 1.090553 |
| C21 | H51 | 1.091038 |
| C21 | H53 | 1.088701 |
| C22 | H55 | 1.089809 |
| C22 | H54 | 1.090003 |
| C22 | H56 | 1.090857 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26909674 | Eh |
| Nuclear Repulsion | 1788.59813205 | Eh |
| Electronic Energy | -2758.86722879 | Eh |
| One Electron Energy | -4869.06666356 | Eh |
| Two Electron Energy | 2110.19943477 | Eh |
| Potential Energy | -1935.91212504 | Eh |
| Kinetic Energy | 965.64302830 | Eh |
| Virial Ratio | 2.00479066 | |
| Dispersion correction | -0.024721046 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.09019 | 19.56605 | -0.52414 |
| y | 5.37974 | -5.74886 | -0.36912 |
| z | 5.62565 | -5.21372 | 0.41193 |
| μ [Debye] | 1.93688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26909674 | Eh |
| Final Single Point Energy | -970.29381779 | |
| Nuclear Repulsion | 1788.59813205 | Eh |
| Dispersion correction | -0.024721046 | Eh |
Report data
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