GENERAL INFO
| Title: | Methoprene_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349863 |
| 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 | 1.399844 |
| O1 | C7 | 1.419196 |
| O2 | C19 | 1.337567 |
| O2 | C20 | 1.434645 |
| O3 | C19 | 1.207975 |
| C4 | H23 | 1.088812 |
| C4 | H24 | 1.094588 |
| C4 | C5 | 1.524515 |
| C4 | C6 | 1.526259 |
| C5 | C7 | 1.534297 |
| C5 | H25 | 1.095025 |
| C5 | H26 | 1.094756 |
| C6 | H28 | 1.096237 |
| C6 | H27 | 1.095274 |
| C6 | C8 | 1.535275 |
| C7 | C10 | 1.530364 |
| C7 | C11 | 1.530472 |
| C8 | C12 | 1.525451 |
| C8 | H29 | 1.097306 |
| C8 | C9 | 1.540648 |
| C9 | H30 | 1.095942 |
| C9 | C13 | 1.489960 |
| C9 | H31 | 1.094761 |
| C10 | H34 | 1.091240 |
| C10 | H33 | 1.091127 |
| C10 | H32 | 1.090688 |
| C11 | H35 | 1.090472 |
| C11 | H37 | 1.091207 |
| C11 | H36 | 1.091088 |
| C12 | H38 | 1.090628 |
| C12 | H39 | 1.092363 |
| C12 | H40 | 1.091325 |
| C13 | H41 | 1.086153 |
| C13 | C15 | 1.335403 |
| C14 | H42 | 1.096066 |
| C14 | H44 | 1.089529 |
| C14 | H43 | 1.096359 |
| C15 | C16 | 1.460542 |
| C15 | H45 | 1.086372 |
| C16 | C18 | 1.347910 |
| C16 | C17 | 1.496102 |
| C17 | H46 | 1.091129 |
| C17 | H48 | 1.082438 |
| C17 | H47 | 1.092141 |
| C18 | H49 | 1.083644 |
| C18 | C19 | 1.468838 |
| C20 | C21 | 1.519457 |
| C20 | H50 | 1.093273 |
| C20 | C22 | 1.515988 |
| C21 | H53 | 1.090692 |
| C21 | H52 | 1.091098 |
| C21 | H51 | 1.088535 |
| C22 | H56 | 1.090019 |
| C22 | H55 | 1.090881 |
| C22 | H54 | 1.089823 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26749803 | Eh |
| Nuclear Repulsion | 1927.08488031 | Eh |
| Electronic Energy | -2897.35237834 | Eh |
| One Electron Energy | -5146.68868308 | Eh |
| Two Electron Energy | 2249.33630474 | Eh |
| Potential Energy | -1935.90812049 | Eh |
| Kinetic Energy | 965.64062246 | Eh |
| Virial Ratio | 2.00479151 | |
| Dispersion correction | -0.028140661 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.29504 | 14.77147 | -0.52357 |
| y | 8.76436 | -8.57775 | 0.18661 |
| z | 4.06422 | -3.69619 | 0.36803 |
| μ [Debye] | 1.69443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26749803 | Eh |
| Final Single Point Energy | -970.2956387 | |
| Nuclear Repulsion | 1927.08488031 | Eh |
| Dispersion correction | -0.028140661 | Eh |
Report data
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