GENERAL INFO
| Title: | Methoprene_CONF664_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349742 |
| 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 | 1.397062 |
| O1 | C7 | 1.419382 |
| O2 | C19 | 1.337760 |
| O2 | C20 | 1.434223 |
| O3 | C19 | 1.206131 |
| C4 | H23 | 1.094883 |
| C4 | H24 | 1.091101 |
| C4 | C6 | 1.524491 |
| C4 | C5 | 1.524444 |
| C5 | H25 | 1.094792 |
| C5 | H26 | 1.095508 |
| C5 | C7 | 1.532986 |
| C6 | H27 | 1.096760 |
| C6 | H28 | 1.096155 |
| C6 | C8 | 1.529455 |
| C7 | C10 | 1.529984 |
| C7 | C11 | 1.530118 |
| C8 | C12 | 1.524279 |
| C8 | H29 | 1.096765 |
| C8 | C9 | 1.538433 |
| C9 | H31 | 1.093489 |
| C9 | C13 | 1.492310 |
| C9 | H30 | 1.096199 |
| C10 | H33 | 1.090856 |
| C10 | H34 | 1.091234 |
| C10 | H32 | 1.090544 |
| C11 | H37 | 1.090653 |
| C11 | H35 | 1.091197 |
| C11 | H36 | 1.091047 |
| C12 | H38 | 1.090357 |
| C12 | H39 | 1.089323 |
| C12 | H40 | 1.093160 |
| C13 | C15 | 1.335155 |
| C13 | H41 | 1.085092 |
| C14 | H42 | 1.096123 |
| C14 | H43 | 1.096319 |
| C14 | H44 | 1.089899 |
| C15 | H45 | 1.086760 |
| C15 | C16 | 1.460928 |
| C16 | C18 | 1.347151 |
| C16 | C17 | 1.497019 |
| C17 | H48 | 1.082699 |
| C17 | H46 | 1.091841 |
| C17 | H47 | 1.091850 |
| C18 | H49 | 1.083941 |
| C18 | C19 | 1.470965 |
| C20 | H50 | 1.093216 |
| C20 | C22 | 1.516094 |
| C20 | C21 | 1.518799 |
| C21 | H51 | 1.091162 |
| C21 | H52 | 1.090576 |
| C21 | H53 | 1.088759 |
| C22 | H56 | 1.089853 |
| C22 | H55 | 1.089955 |
| C22 | H54 | 1.090905 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26900677 | Eh |
| Nuclear Repulsion | 1716.09391790 | Eh |
| Electronic Energy | -2686.36292468 | Eh |
| One Electron Energy | -4724.25933782 | Eh |
| Two Electron Energy | 2037.89641315 | Eh |
| Potential Energy | -1935.92032638 | Eh |
| Kinetic Energy | 965.65131961 | Eh |
| Virial Ratio | 2.00478194 | |
| Dispersion correction | -0.022990108 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.03296 | 22.47385 | -0.55911 |
| y | 16.90519 | -16.02430 | 0.88089 |
| z | 1.83985 | -1.29422 | 0.54563 |
| μ [Debye] | 2.99272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26900677 | Eh |
| Final Single Point Energy | -970.29199688 | |
| Nuclear Repulsion | 1716.0939179 | Eh |
| Dispersion correction | -0.022990108 | Eh |
Report data
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