GENERAL INFO
| Title: | Methoprene_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349874 |
| 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 | 1.400923 |
| O1 | C7 | 1.420058 |
| O2 | C19 | 1.337778 |
| O2 | C20 | 1.434674 |
| O3 | C19 | 1.206990 |
| C4 | H23 | 1.090116 |
| C4 | C5 | 1.522924 |
| C4 | H24 | 1.094165 |
| C4 | C6 | 1.525906 |
| C5 | H25 | 1.095926 |
| C5 | H26 | 1.095132 |
| C5 | C7 | 1.538434 |
| C6 | H27 | 1.095234 |
| C6 | H28 | 1.096360 |
| C6 | C8 | 1.535354 |
| C7 | C11 | 1.525927 |
| C7 | C10 | 1.530861 |
| C8 | H29 | 1.097277 |
| C8 | C9 | 1.539083 |
| C8 | C12 | 1.525430 |
| C9 | H30 | 1.096213 |
| C9 | C13 | 1.489762 |
| C9 | H31 | 1.094773 |
| C10 | H32 | 1.091199 |
| C10 | H34 | 1.091059 |
| C10 | H33 | 1.090622 |
| C11 | H35 | 1.090673 |
| C11 | H36 | 1.089724 |
| C11 | H37 | 1.090633 |
| C12 | H38 | 1.090570 |
| C12 | H39 | 1.092342 |
| C12 | H40 | 1.091280 |
| C13 | H41 | 1.086095 |
| C13 | C15 | 1.335625 |
| C14 | H44 | 1.089746 |
| C14 | H43 | 1.095889 |
| C14 | H42 | 1.096308 |
| C15 | C16 | 1.460574 |
| C15 | H45 | 1.086529 |
| C16 | C18 | 1.348242 |
| C16 | C17 | 1.496480 |
| C17 | H46 | 1.091110 |
| C17 | H48 | 1.082306 |
| C17 | H47 | 1.093086 |
| C18 | H49 | 1.083795 |
| C18 | C19 | 1.469776 |
| C20 | C21 | 1.519289 |
| C20 | H50 | 1.092996 |
| C20 | C22 | 1.515446 |
| C21 | H51 | 1.088813 |
| C21 | H53 | 1.090586 |
| C21 | H52 | 1.091057 |
| C22 | H54 | 1.089972 |
| C22 | H56 | 1.090743 |
| C22 | H55 | 1.089677 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26817187 | Eh |
| Nuclear Repulsion | 1915.06056023 | Eh |
| Electronic Energy | -2885.32873210 | Eh |
| One Electron Energy | -5122.28121538 | Eh |
| Two Electron Energy | 2236.95248328 | Eh |
| Potential Energy | -1935.91405314 | Eh |
| Kinetic Energy | 965.64588127 | Eh |
| Virial Ratio | 2.00478673 | |
| Dispersion correction | -0.028447262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.02013 | 15.49890 | -0.52123 |
| y | 6.58228 | -6.85724 | -0.27496 |
| z | 7.00902 | -6.18186 | 0.82716 |
| μ [Debye] | 2.58149 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26817187 | Eh |
| Final Single Point Energy | -970.29661913 | |
| Nuclear Repulsion | 1915.06056023 | Eh |
| Dispersion correction | -0.028447262 | Eh |
Report data
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