GENERAL INFO
| Title: | Methoprene_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349425 |
| 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 | 1.408875 |
| O1 | C7 | 1.430677 |
| O2 | C20 | 1.443835 |
| O2 | C19 | 1.333906 |
| O3 | C19 | 1.214969 |
| C4 | H24 | 1.092845 |
| C4 | C5 | 1.524802 |
| C4 | H23 | 1.093227 |
| C4 | C6 | 1.524563 |
| C5 | H26 | 1.095393 |
| C5 | H25 | 1.094227 |
| C5 | C7 | 1.535088 |
| C6 | H27 | 1.095268 |
| C6 | C8 | 1.531509 |
| C6 | H28 | 1.095269 |
| C7 | C10 | 1.523890 |
| C7 | C11 | 1.527522 |
| C8 | H29 | 1.095944 |
| C8 | C12 | 1.523860 |
| C8 | C9 | 1.537770 |
| C9 | H30 | 1.095515 |
| C9 | H31 | 1.093353 |
| C9 | C13 | 1.489652 |
| C10 | H33 | 1.091719 |
| C10 | H34 | 1.090731 |
| C10 | H32 | 1.090139 |
| C11 | H36 | 1.091308 |
| C11 | H35 | 1.091837 |
| C11 | H37 | 1.090578 |
| C12 | H39 | 1.091509 |
| C12 | H40 | 1.091637 |
| C12 | H38 | 1.091564 |
| C13 | H41 | 1.086503 |
| C13 | C15 | 1.337753 |
| C14 | H42 | 1.090391 |
| C14 | H43 | 1.094826 |
| C14 | H44 | 1.094392 |
| C15 | H45 | 1.086932 |
| C15 | C16 | 1.460187 |
| C16 | C17 | 1.494777 |
| C16 | C18 | 1.351238 |
| C17 | H47 | 1.082173 |
| C17 | H46 | 1.091373 |
| C17 | H48 | 1.091325 |
| C18 | C19 | 1.463841 |
| C18 | H49 | 1.083848 |
| C20 | C22 | 1.513361 |
| C20 | C21 | 1.516307 |
| C20 | H50 | 1.092170 |
| C21 | H51 | 1.091110 |
| C21 | H52 | 1.090202 |
| C21 | H53 | 1.089637 |
| C22 | H54 | 1.091183 |
| C22 | H55 | 1.089705 |
| C22 | H56 | 1.090283 |
Solvation input
| CPCM Dielectric | -0.02784582Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27522850 | Eh |
| Nuclear Repulsion | 1897.27923165 | Eh |
| Electronic Energy | -2867.55446015 | Eh |
| One Electron Energy | -5087.16061051 | Eh |
| Two Electron Energy | 2219.60615036 | Eh |
| Potential Energy | -1935.89342671 | Eh |
| Kinetic Energy | 965.61819821 | Eh |
| Virial Ratio | 2.00482285 | |
| Dispersion correction | -0.027522150 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.02863 | 15.87543 | -1.15320 |
| y | 9.72439 | -9.59026 | 0.13413 |
| z | 1.11517 | -1.19750 | -0.08233 |
| μ [Debye] | 2.95837 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2752285 | Eh |
| Final Single Point Energy | -970.30275065 | |
| CPCM Dielectric | -0.02784582 | Eh |
| Nuclear Repulsion | 1897.27923165 | Eh |
| Dispersion correction | -0.027522150 | Eh |
Report data
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