GENERAL INFO
| Title: | Methoprene_CONF426_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349786 |
| 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 | 1.398220 |
| O1 | C7 | 1.419812 |
| O2 | C20 | 1.434978 |
| O2 | C19 | 1.337934 |
| O3 | C19 | 1.205974 |
| C4 | C5 | 1.523305 |
| C4 | H23 | 1.094119 |
| C4 | C6 | 1.524729 |
| C4 | H24 | 1.092138 |
| C5 | C7 | 1.537890 |
| C5 | H26 | 1.096033 |
| C5 | H25 | 1.094998 |
| C6 | H28 | 1.096250 |
| C6 | H27 | 1.096043 |
| C6 | C8 | 1.530318 |
| C7 | C10 | 1.525410 |
| C7 | C11 | 1.530720 |
| C8 | C9 | 1.539194 |
| C8 | C12 | 1.524276 |
| C8 | H29 | 1.096629 |
| C9 | C13 | 1.492268 |
| C9 | H31 | 1.093391 |
| C9 | H30 | 1.095844 |
| C10 | H34 | 1.090689 |
| C10 | H33 | 1.090520 |
| C10 | H32 | 1.089683 |
| C11 | H36 | 1.091139 |
| C11 | H35 | 1.090661 |
| C11 | H37 | 1.091335 |
| C12 | H39 | 1.089859 |
| C12 | H38 | 1.091267 |
| C12 | H40 | 1.091623 |
| C13 | H41 | 1.085506 |
| C13 | C15 | 1.335544 |
| C14 | H43 | 1.089830 |
| C14 | H42 | 1.096835 |
| C14 | H44 | 1.095975 |
| C15 | H45 | 1.086551 |
| C15 | C16 | 1.461565 |
| C16 | C17 | 1.496783 |
| C16 | C18 | 1.347437 |
| C17 | H46 | 1.082375 |
| C17 | H47 | 1.091744 |
| C17 | H48 | 1.091668 |
| C18 | C19 | 1.471781 |
| C18 | H49 | 1.083807 |
| C20 | H50 | 1.093103 |
| C20 | C22 | 1.515991 |
| C20 | C21 | 1.518884 |
| C21 | H51 | 1.090957 |
| C21 | H52 | 1.090615 |
| C21 | H53 | 1.088714 |
| C22 | H56 | 1.090774 |
| C22 | H54 | 1.090012 |
| C22 | H55 | 1.089810 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26885926 | Eh |
| Nuclear Repulsion | 1750.83258094 | Eh |
| Electronic Energy | -2721.10144021 | Eh |
| One Electron Energy | -4793.58503009 | Eh |
| Two Electron Energy | 2072.48358989 | Eh |
| Potential Energy | -1935.91540193 | Eh |
| Kinetic Energy | 965.64654266 | Eh |
| Virial Ratio | 2.00478676 | |
| Dispersion correction | -0.023916379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.64038 | 20.27436 | -0.36603 |
| y | 10.08987 | -10.33804 | -0.24817 |
| z | 2.18026 | -2.18812 | -0.00786 |
| μ [Debye] | 1.12423 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26885926 | Eh |
| Final Single Point Energy | -970.29277564 | |
| Nuclear Repulsion | 1750.83258094 | Eh |
| Dispersion correction | -0.023916379 | Eh |
Report data
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