GENERAL INFO
| Title: | Methoprene_CONF638_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349746 |
| 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 | 1.398302 |
| O1 | C7 | 1.422858 |
| O2 | C20 | 1.434621 |
| O2 | C19 | 1.337423 |
| O3 | C19 | 1.206014 |
| C4 | H24 | 1.095101 |
| C4 | C6 | 1.523738 |
| C4 | H23 | 1.092152 |
| C4 | C5 | 1.525379 |
| C5 | C7 | 1.537485 |
| C5 | H25 | 1.095401 |
| C5 | H26 | 1.095456 |
| C6 | H28 | 1.095762 |
| C6 | H27 | 1.095283 |
| C6 | C8 | 1.528872 |
| C7 | C10 | 1.530163 |
| C7 | C11 | 1.525187 |
| C8 | H29 | 1.096481 |
| C8 | C9 | 1.539726 |
| C8 | C12 | 1.526221 |
| C9 | H31 | 1.095926 |
| C9 | H30 | 1.092459 |
| C9 | C13 | 1.492524 |
| C10 | H33 | 1.090932 |
| C10 | H34 | 1.091422 |
| C10 | H32 | 1.089918 |
| C11 | H37 | 1.089352 |
| C11 | H36 | 1.091126 |
| C11 | H35 | 1.090478 |
| C12 | H38 | 1.091711 |
| C12 | H40 | 1.090714 |
| C12 | H39 | 1.091245 |
| C13 | C15 | 1.335518 |
| C13 | H41 | 1.085579 |
| C14 | H42 | 1.090027 |
| C14 | H43 | 1.095848 |
| C14 | H44 | 1.096165 |
| C15 | C16 | 1.461132 |
| C15 | H45 | 1.086929 |
| C16 | C18 | 1.347142 |
| C16 | C17 | 1.496856 |
| C17 | H47 | 1.082548 |
| C17 | H48 | 1.091742 |
| C17 | H46 | 1.091874 |
| C18 | H49 | 1.083969 |
| C18 | C19 | 1.471742 |
| C20 | C22 | 1.518859 |
| C20 | C21 | 1.516022 |
| C20 | H50 | 1.093080 |
| C21 | H52 | 1.089809 |
| C21 | H51 | 1.089975 |
| C21 | H53 | 1.090786 |
| C22 | H55 | 1.090567 |
| C22 | H54 | 1.091185 |
| C22 | H56 | 1.088835 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26741001 | Eh |
| Nuclear Repulsion | 1831.70047605 | Eh |
| Electronic Energy | -2801.96788606 | Eh |
| One Electron Energy | -4955.32791112 | Eh |
| Two Electron Energy | 2153.36002506 | Eh |
| Potential Energy | -1935.91221266 | Eh |
| Kinetic Energy | 965.64480264 | Eh |
| Virial Ratio | 2.00478707 | |
| Dispersion correction | -0.024920309 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.24944 | 17.30558 | -0.94386 |
| y | 8.13107 | -8.05371 | 0.07736 |
| z | 1.13976 | -1.52893 | -0.38917 |
| μ [Debye] | 2.60246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26741001 | Eh |
| Final Single Point Energy | -970.29233032 | |
| Nuclear Repulsion | 1831.70047605 | Eh |
| Dispersion correction | -0.024920309 | Eh |
Report data
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