GENERAL INFO
| Title: | Methoprene_CONF294_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349815 |
| 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 | 1.419190 |
| O1 | C14 | 1.397746 |
| O2 | C19 | 1.338645 |
| O2 | C20 | 1.434129 |
| O3 | C19 | 1.206165 |
| C4 | H24 | 1.091143 |
| C4 | C6 | 1.524739 |
| C4 | H23 | 1.094805 |
| C4 | C5 | 1.524480 |
| C5 | H26 | 1.095337 |
| C5 | C7 | 1.533295 |
| C5 | H25 | 1.094789 |
| C6 | H28 | 1.096102 |
| C6 | C8 | 1.529516 |
| C6 | H27 | 1.096563 |
| C7 | C11 | 1.530431 |
| C7 | C10 | 1.530797 |
| C8 | C9 | 1.535633 |
| C8 | H29 | 1.098011 |
| C8 | C12 | 1.524077 |
| C9 | C13 | 1.491433 |
| C9 | H30 | 1.094747 |
| C9 | H31 | 1.096523 |
| C10 | H34 | 1.091201 |
| C10 | H32 | 1.090043 |
| C10 | H33 | 1.090785 |
| C11 | H35 | 1.091277 |
| C11 | H36 | 1.091328 |
| C11 | H37 | 1.090853 |
| C12 | H40 | 1.089565 |
| C12 | H39 | 1.090335 |
| C12 | H38 | 1.092814 |
| C13 | C15 | 1.335353 |
| C13 | H41 | 1.086761 |
| C14 | H42 | 1.096303 |
| C14 | H44 | 1.096111 |
| C14 | H43 | 1.089910 |
| C15 | H45 | 1.086505 |
| C15 | C16 | 1.461393 |
| C16 | C18 | 1.347539 |
| C16 | C17 | 1.496812 |
| C17 | H46 | 1.091598 |
| C17 | H48 | 1.082530 |
| C17 | H47 | 1.091744 |
| C18 | H49 | 1.083930 |
| C18 | C19 | 1.471650 |
| C20 | H50 | 1.093091 |
| C20 | C22 | 1.518753 |
| C20 | C21 | 1.516184 |
| C21 | H53 | 1.089768 |
| C21 | H51 | 1.090852 |
| C21 | H52 | 1.090049 |
| C22 | H56 | 1.088989 |
| C22 | H55 | 1.090610 |
| C22 | H54 | 1.091183 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27002194 | Eh |
| Nuclear Repulsion | 1709.41254851 | Eh |
| Electronic Energy | -2679.68257046 | Eh |
| One Electron Energy | -4710.93280879 | Eh |
| Two Electron Energy | 2031.25023833 | Eh |
| Potential Energy | -1935.90953129 | Eh |
| Kinetic Energy | 965.63950935 | Eh |
| Virial Ratio | 2.00479528 | |
| Dispersion correction | -0.023009950 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.33153 | 25.44057 | -0.89096 |
| y | 13.00259 | -12.47755 | 0.52504 |
| z | 2.68424 | -2.90179 | -0.21755 |
| μ [Debye] | 2.68614 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27002194 | Eh |
| Final Single Point Energy | -970.29303189 | |
| Nuclear Repulsion | 1709.41254851 | Eh |
| Dispersion correction | -0.023009950 | Eh |
Report data
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