GENERAL INFO
| Title: | Methoprene_CONF55_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349756 |
| 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 | 1.399483 |
| O1 | C7 | 1.420077 |
| O2 | C20 | 1.434976 |
| O2 | C19 | 1.337852 |
| O3 | C19 | 1.205926 |
| C4 | H23 | 1.091785 |
| C4 | H24 | 1.094451 |
| C4 | C5 | 1.523784 |
| C4 | C6 | 1.523026 |
| C5 | C7 | 1.537408 |
| C5 | H25 | 1.095988 |
| C5 | H26 | 1.094727 |
| C6 | H28 | 1.096130 |
| C6 | H27 | 1.095478 |
| C6 | C8 | 1.529074 |
| C7 | C10 | 1.530868 |
| C7 | C11 | 1.525318 |
| C8 | H29 | 1.096366 |
| C8 | C9 | 1.540858 |
| C8 | C12 | 1.526052 |
| C9 | H31 | 1.095681 |
| C9 | H30 | 1.092198 |
| C9 | C13 | 1.492283 |
| C10 | H33 | 1.091185 |
| C10 | H32 | 1.091053 |
| C10 | H34 | 1.090602 |
| C11 | H35 | 1.090732 |
| C11 | H36 | 1.089758 |
| C11 | H37 | 1.090516 |
| C12 | H40 | 1.091777 |
| C12 | H39 | 1.090782 |
| C12 | H38 | 1.091227 |
| C13 | H41 | 1.085693 |
| C13 | C15 | 1.335804 |
| C14 | H42 | 1.095867 |
| C14 | H44 | 1.096511 |
| C14 | H43 | 1.090207 |
| C15 | C16 | 1.460446 |
| C15 | H45 | 1.086854 |
| C16 | C17 | 1.496539 |
| C16 | C18 | 1.347311 |
| C17 | H47 | 1.082476 |
| C17 | H48 | 1.091840 |
| C17 | H46 | 1.091550 |
| C18 | C19 | 1.470639 |
| C18 | H49 | 1.083773 |
| C20 | H50 | 1.093265 |
| C20 | C22 | 1.515976 |
| C20 | C21 | 1.518908 |
| C21 | H52 | 1.091008 |
| C21 | H51 | 1.088559 |
| C21 | H53 | 1.090609 |
| C22 | H54 | 1.090825 |
| C22 | H56 | 1.089895 |
| C22 | H55 | 1.089955 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26913754 | Eh |
| Nuclear Repulsion | 1894.11451273 | Eh |
| Electronic Energy | -2864.38365027 | Eh |
| One Electron Energy | -5080.20767577 | Eh |
| Two Electron Energy | 2215.82402550 | Eh |
| Potential Energy | -1935.92232259 | Eh |
| Kinetic Energy | 965.65318505 | Eh |
| Virial Ratio | 2.00478013 | |
| Dispersion correction | -0.027281359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.15717 | 14.53825 | -0.61892 |
| y | 7.15389 | -6.94151 | 0.21238 |
| z | 2.62367 | -2.56510 | 0.05856 |
| μ [Debye] | 1.66985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26913754 | Eh |
| Final Single Point Energy | -970.2964189 | |
| Nuclear Repulsion | 1894.11451273 | Eh |
| Dispersion correction | -0.027281359 | Eh |
Report data
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