GENERAL INFO
| Title: | Methoprene_CONF105_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349871 |
| 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 | 1.420817 |
| O1 | C14 | 1.396879 |
| O2 | C19 | 1.337272 |
| O2 | C20 | 1.435111 |
| O3 | C19 | 1.206115 |
| C4 | H23 | 1.092161 |
| C4 | C5 | 1.523257 |
| C4 | C6 | 1.525604 |
| C4 | H24 | 1.092192 |
| C5 | C7 | 1.533647 |
| C5 | H26 | 1.094030 |
| C5 | H25 | 1.095834 |
| C6 | H27 | 1.095390 |
| C6 | H28 | 1.096166 |
| C6 | C8 | 1.531761 |
| C7 | C10 | 1.530541 |
| C7 | C11 | 1.529042 |
| C8 | H29 | 1.096826 |
| C8 | C9 | 1.540872 |
| C8 | C12 | 1.526987 |
| C9 | H30 | 1.096682 |
| C9 | C13 | 1.492069 |
| C9 | H31 | 1.094642 |
| C10 | H33 | 1.091206 |
| C10 | H32 | 1.091075 |
| C10 | H34 | 1.091045 |
| C11 | H35 | 1.091403 |
| C11 | H36 | 1.090579 |
| C11 | H37 | 1.089818 |
| C12 | H40 | 1.090771 |
| C12 | H38 | 1.092481 |
| C12 | H39 | 1.091033 |
| C13 | H41 | 1.086623 |
| C13 | C15 | 1.335159 |
| C14 | H44 | 1.090077 |
| C14 | H42 | 1.096414 |
| C14 | H43 | 1.096096 |
| C15 | H45 | 1.086576 |
| C15 | C16 | 1.460626 |
| C16 | C18 | 1.347782 |
| C16 | C17 | 1.497166 |
| C17 | H46 | 1.082392 |
| C17 | H47 | 1.091263 |
| C17 | H48 | 1.092987 |
| C18 | H49 | 1.083848 |
| C18 | C19 | 1.471914 |
| C20 | C21 | 1.518961 |
| C20 | C22 | 1.515959 |
| C20 | H50 | 1.093207 |
| C21 | H51 | 1.091111 |
| C21 | H53 | 1.088609 |
| C21 | H52 | 1.090596 |
| C22 | H54 | 1.090819 |
| C22 | H56 | 1.089805 |
| C22 | H55 | 1.089986 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26615408 | Eh |
| Nuclear Repulsion | 1905.48391974 | Eh |
| Electronic Energy | -2875.75007382 | Eh |
| One Electron Energy | -5103.00102472 | Eh |
| Two Electron Energy | 2227.25095090 | Eh |
| Potential Energy | -1935.91423016 | Eh |
| Kinetic Energy | 965.64807608 | Eh |
| Virial Ratio | 2.00478236 | |
| Dispersion correction | -0.028174177 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.50741 | 12.47734 | -0.03007 |
| y | 6.28773 | -6.40492 | -0.11719 |
| z | 3.23586 | -2.87157 | 0.36429 |
| μ [Debye] | 0.97569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26615408 | Eh |
| Final Single Point Energy | -970.29432826 | |
| Nuclear Repulsion | 1905.48391974 | Eh |
| Dispersion correction | -0.028174177 | Eh |
Report data
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