GENERAL INFO
| Title: | Methoprene_CONF224_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349832 |
| 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 | 1.397811 |
| O1 | C7 | 1.419959 |
| O2 | C19 | 1.337506 |
| O2 | C20 | 1.434805 |
| O3 | C19 | 1.205987 |
| C4 | C6 | 1.524613 |
| C4 | H23 | 1.093988 |
| C4 | H24 | 1.092307 |
| C4 | C5 | 1.523950 |
| C5 | H25 | 1.096078 |
| C5 | H26 | 1.094892 |
| C5 | C7 | 1.537690 |
| C6 | H28 | 1.095980 |
| C6 | C8 | 1.529105 |
| C6 | H27 | 1.096738 |
| C7 | C11 | 1.525683 |
| C7 | C10 | 1.530847 |
| C8 | C9 | 1.537228 |
| C8 | H29 | 1.097842 |
| C8 | C12 | 1.524327 |
| C9 | H30 | 1.094579 |
| C9 | C13 | 1.490912 |
| C9 | H31 | 1.095975 |
| C10 | H33 | 1.091164 |
| C10 | H32 | 1.090565 |
| C10 | H34 | 1.091463 |
| C11 | H35 | 1.090457 |
| C11 | H36 | 1.090745 |
| C11 | H37 | 1.089674 |
| C12 | H38 | 1.089596 |
| C12 | H40 | 1.090039 |
| C12 | H39 | 1.093093 |
| C13 | C15 | 1.335201 |
| C13 | H41 | 1.086562 |
| C14 | H44 | 1.089942 |
| C14 | H43 | 1.095936 |
| C14 | H42 | 1.096973 |
| C15 | C16 | 1.461221 |
| C15 | H45 | 1.086467 |
| C16 | C18 | 1.347151 |
| C16 | C17 | 1.496855 |
| C17 | H47 | 1.091817 |
| C17 | H46 | 1.082422 |
| C17 | H48 | 1.091529 |
| C18 | H49 | 1.083802 |
| C18 | C19 | 1.471479 |
| C20 | H50 | 1.093320 |
| C20 | C21 | 1.518606 |
| C20 | C22 | 1.516042 |
| C21 | H53 | 1.091010 |
| C21 | H51 | 1.090605 |
| C21 | H52 | 1.088439 |
| C22 | H54 | 1.089896 |
| C22 | H56 | 1.090022 |
| C22 | H55 | 1.090811 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27013236 | Eh |
| Nuclear Repulsion | 1720.00309337 | Eh |
| Electronic Energy | -2690.27322573 | Eh |
| One Electron Energy | -4731.92486057 | Eh |
| Two Electron Energy | 2041.65163485 | Eh |
| Potential Energy | -1935.91942680 | Eh |
| Kinetic Energy | 965.64929444 | Eh |
| Virial Ratio | 2.00478521 | |
| Dispersion correction | -0.023457841 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.68103 | 22.30624 | -0.37479 |
| y | 14.18436 | -13.51265 | 0.67172 |
| z | -1.04181 | 0.42061 | -0.62119 |
| μ [Debye] | 2.51311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27013236 | Eh |
| Final Single Point Energy | -970.2935902 | |
| Nuclear Repulsion | 1720.00309337 | Eh |
| Dispersion correction | -0.023457841 | Eh |
Report data
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