GENERAL INFO
| Title: | Methoprene_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349824 |
| 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 | 1.398090 |
| O1 | C7 | 1.419658 |
| O2 | C19 | 1.339433 |
| O2 | C20 | 1.434229 |
| O3 | C19 | 1.206455 |
| C4 | H23 | 1.087068 |
| C4 | H24 | 1.095049 |
| C4 | C5 | 1.524757 |
| C4 | C6 | 1.524478 |
| C5 | C7 | 1.534082 |
| C5 | H26 | 1.094577 |
| C5 | H25 | 1.095214 |
| C6 | H28 | 1.096475 |
| C6 | H27 | 1.095818 |
| C6 | C8 | 1.533399 |
| C7 | C10 | 1.529710 |
| C7 | C11 | 1.529839 |
| C8 | H29 | 1.097684 |
| C8 | C9 | 1.540478 |
| C8 | C12 | 1.526293 |
| C9 | H30 | 1.096579 |
| C9 | C13 | 1.491212 |
| C9 | H31 | 1.094628 |
| C10 | H33 | 1.091455 |
| C10 | H32 | 1.090914 |
| C10 | H34 | 1.090811 |
| C11 | H37 | 1.091278 |
| C11 | H35 | 1.090924 |
| C11 | H36 | 1.090988 |
| C12 | H38 | 1.090590 |
| C12 | H39 | 1.092384 |
| C12 | H40 | 1.091134 |
| C13 | H41 | 1.086406 |
| C13 | C15 | 1.335396 |
| C14 | H44 | 1.096088 |
| C14 | H43 | 1.096981 |
| C14 | H42 | 1.089938 |
| C15 | H45 | 1.086119 |
| C15 | C16 | 1.459954 |
| C16 | C17 | 1.497153 |
| C16 | C18 | 1.347784 |
| C17 | H47 | 1.093071 |
| C17 | H46 | 1.090752 |
| C17 | H48 | 1.082495 |
| C18 | C19 | 1.469841 |
| C18 | H49 | 1.083627 |
| C20 | C22 | 1.515655 |
| C20 | C21 | 1.519270 |
| C20 | H50 | 1.092995 |
| C21 | H53 | 1.090579 |
| C21 | H51 | 1.089030 |
| C21 | H52 | 1.091363 |
| C22 | H56 | 1.090035 |
| C22 | H55 | 1.090797 |
| C22 | H54 | 1.089769 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26598245 | Eh |
| Nuclear Repulsion | 1939.64939434 | Eh |
| Electronic Energy | -2909.91537679 | Eh |
| One Electron Energy | -5171.59638998 | Eh |
| Two Electron Energy | 2261.68101319 | Eh |
| Potential Energy | -1935.91543846 | Eh |
| Kinetic Energy | 965.64945601 | Eh |
| Virial Ratio | 2.00478075 | |
| Dispersion correction | -0.029025890 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.93344 | 14.43482 | -0.49861 |
| y | 9.66044 | -9.40278 | 0.25766 |
| z | 2.94521 | -2.70284 | 0.24237 |
| μ [Debye] | 1.55392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26598245 | Eh |
| Final Single Point Energy | -970.29500834 | |
| Nuclear Repulsion | 1939.64939434 | Eh |
| Dispersion correction | -0.029025890 | Eh |
Report data
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