GENERAL INFO
| Title: | Methoprene_CONF418_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349787 |
| 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 | 1.420385 |
| O1 | C14 | 1.397660 |
| O2 | C20 | 1.434919 |
| O2 | C19 | 1.337629 |
| O3 | C19 | 1.205914 |
| C4 | C5 | 1.523879 |
| C4 | H24 | 1.092363 |
| C4 | H23 | 1.094410 |
| C4 | C6 | 1.524374 |
| C5 | H25 | 1.094978 |
| C5 | C7 | 1.537539 |
| C5 | H26 | 1.095953 |
| C6 | H28 | 1.096246 |
| C6 | C8 | 1.528202 |
| C6 | H27 | 1.095422 |
| C7 | C11 | 1.530581 |
| C7 | C10 | 1.525350 |
| C8 | C9 | 1.539948 |
| C8 | H29 | 1.096600 |
| C8 | C12 | 1.525603 |
| C9 | H30 | 1.093478 |
| C9 | C13 | 1.492240 |
| C9 | H31 | 1.095414 |
| C10 | H33 | 1.090553 |
| C10 | H34 | 1.090650 |
| C10 | H32 | 1.089610 |
| C11 | H37 | 1.090606 |
| C11 | H36 | 1.091234 |
| C11 | H35 | 1.091251 |
| C12 | H39 | 1.092051 |
| C12 | H38 | 1.089554 |
| C12 | H40 | 1.091627 |
| C13 | C15 | 1.335510 |
| C13 | H41 | 1.085424 |
| C14 | H44 | 1.096761 |
| C14 | H43 | 1.095926 |
| C14 | H42 | 1.089863 |
| C15 | H45 | 1.086569 |
| C15 | C16 | 1.461113 |
| C16 | C18 | 1.347413 |
| C16 | C17 | 1.497109 |
| C17 | H47 | 1.082375 |
| C17 | H48 | 1.091782 |
| C17 | H46 | 1.091521 |
| C18 | H49 | 1.083793 |
| C18 | C19 | 1.471343 |
| C20 | C21 | 1.515841 |
| C20 | C22 | 1.518461 |
| C20 | H50 | 1.093096 |
| C21 | H51 | 1.090779 |
| C21 | H52 | 1.090034 |
| C21 | H53 | 1.089811 |
| C22 | H56 | 1.091012 |
| C22 | H55 | 1.088663 |
| C22 | H54 | 1.090550 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26889070 | Eh |
| Nuclear Repulsion | 1781.43581312 | Eh |
| Electronic Energy | -2751.70470382 | Eh |
| One Electron Energy | -4854.83299751 | Eh |
| Two Electron Energy | 2103.12829369 | Eh |
| Potential Energy | -1935.92194447 | Eh |
| Kinetic Energy | 965.65305377 | Eh |
| Virial Ratio | 2.00478002 | |
| Dispersion correction | -0.024102989 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.83876 | 16.72379 | -0.11497 |
| y | 12.59580 | -12.35553 | 0.24027 |
| z | -0.67714 | 0.06484 | -0.61231 |
| μ [Debye] | 1.69724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2688907 | Eh |
| Final Single Point Energy | -970.29299369 | |
| Nuclear Repulsion | 1781.43581312 | Eh |
| Dispersion correction | -0.024102989 | Eh |
Report data
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