GENERAL INFO
| Title: | Methoprene_CONF18_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349851 |
| 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 | 1.399736 |
| O1 | C7 | 1.419084 |
| O2 | C19 | 1.337486 |
| O2 | C20 | 1.434634 |
| O3 | C19 | 1.207992 |
| C4 | H23 | 1.088639 |
| C4 | H24 | 1.094505 |
| C4 | C5 | 1.524624 |
| C4 | C6 | 1.526337 |
| C5 | C7 | 1.534211 |
| C5 | H25 | 1.094940 |
| C5 | H26 | 1.094569 |
| C6 | H28 | 1.096145 |
| C6 | H27 | 1.095194 |
| C6 | C8 | 1.535150 |
| C7 | C10 | 1.530465 |
| C7 | C11 | 1.530329 |
| C8 | C12 | 1.525451 |
| C8 | H29 | 1.097338 |
| C8 | C9 | 1.540332 |
| C9 | H30 | 1.096202 |
| C9 | C13 | 1.490235 |
| C9 | H31 | 1.094799 |
| C10 | H33 | 1.091158 |
| C10 | H34 | 1.091495 |
| C10 | H32 | 1.090834 |
| C11 | H37 | 1.090331 |
| C11 | H36 | 1.091185 |
| C11 | H35 | 1.091009 |
| C12 | H38 | 1.090588 |
| C12 | H39 | 1.092368 |
| C12 | H40 | 1.091307 |
| C13 | H41 | 1.086125 |
| C13 | C15 | 1.335387 |
| C14 | H43 | 1.089600 |
| C14 | H42 | 1.096376 |
| C14 | H44 | 1.095946 |
| C15 | C16 | 1.460828 |
| C15 | H45 | 1.086364 |
| C16 | C18 | 1.347979 |
| C16 | C17 | 1.496044 |
| C17 | H46 | 1.091215 |
| C17 | H48 | 1.082513 |
| C17 | H47 | 1.091990 |
| C18 | H49 | 1.083652 |
| C18 | C19 | 1.469153 |
| C20 | C21 | 1.519291 |
| C20 | H50 | 1.093014 |
| C20 | C22 | 1.515674 |
| C21 | H53 | 1.090675 |
| C21 | H51 | 1.088704 |
| C21 | H52 | 1.090983 |
| C22 | H56 | 1.090077 |
| C22 | H55 | 1.090763 |
| C22 | H54 | 1.089749 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26763506 | Eh |
| Nuclear Repulsion | 1922.17837380 | Eh |
| Electronic Energy | -2892.44600886 | Eh |
| One Electron Energy | -5136.87950214 | Eh |
| Two Electron Energy | 2244.43349328 | Eh |
| Potential Energy | -1935.90823446 | Eh |
| Kinetic Energy | 965.64059940 | Eh |
| Virial Ratio | 2.00479167 | |
| Dispersion correction | -0.027993425 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.32151 | 14.82381 | -0.49770 |
| y | 8.38459 | -8.22566 | 0.15893 |
| z | 3.87594 | -3.51180 | 0.36414 |
| μ [Debye] | 1.61871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26763506 | Eh |
| Final Single Point Energy | -970.29562848 | |
| Nuclear Repulsion | 1922.1783738 | Eh |
| Dispersion correction | -0.027993425 | Eh |
Report data
This HTML file
