GENERAL INFO
| Title: | Methoprene_CONF196_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349685 |
| 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 | 1.405263 |
| O1 | C7 | 1.427226 |
| O2 | C20 | 1.442118 |
| O2 | C19 | 1.333209 |
| O3 | C19 | 1.212225 |
| C4 | H23 | 1.094517 |
| C4 | H24 | 1.093500 |
| C4 | C6 | 1.524524 |
| C4 | C5 | 1.525566 |
| C5 | H25 | 1.095763 |
| C5 | H26 | 1.094614 |
| C5 | C7 | 1.536000 |
| C6 | H28 | 1.094582 |
| C6 | H27 | 1.096969 |
| C6 | C8 | 1.529552 |
| C7 | C11 | 1.524236 |
| C7 | C10 | 1.528310 |
| C8 | H29 | 1.097502 |
| C8 | C9 | 1.539964 |
| C8 | C12 | 1.523512 |
| C9 | H30 | 1.095509 |
| C9 | H31 | 1.094503 |
| C9 | C13 | 1.490099 |
| C10 | H34 | 1.092024 |
| C10 | H33 | 1.090876 |
| C10 | H32 | 1.091689 |
| C11 | H37 | 1.090505 |
| C11 | H35 | 1.092132 |
| C11 | H36 | 1.091215 |
| C12 | H38 | 1.091092 |
| C12 | H39 | 1.093141 |
| C12 | H40 | 1.091813 |
| C13 | H41 | 1.086611 |
| C13 | C15 | 1.336924 |
| C14 | H43 | 1.091220 |
| C14 | H44 | 1.095427 |
| C14 | H42 | 1.095429 |
| C15 | H45 | 1.086809 |
| C15 | C16 | 1.461018 |
| C16 | C17 | 1.495691 |
| C16 | C18 | 1.350424 |
| C17 | H47 | 1.082874 |
| C17 | H48 | 1.091637 |
| C17 | H46 | 1.091923 |
| C18 | C19 | 1.466421 |
| C18 | H49 | 1.084405 |
| C20 | H50 | 1.092710 |
| C20 | C21 | 1.516967 |
| C20 | C22 | 1.513751 |
| C21 | H53 | 1.091694 |
| C21 | H52 | 1.089988 |
| C21 | H51 | 1.090761 |
| C22 | H55 | 1.090864 |
| C22 | H56 | 1.091524 |
| C22 | H54 | 1.090025 |
Solvation input
| CPCM Dielectric | -0.02246431Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.28875124 | Eh |
| Nuclear Repulsion | 1799.32715586 | Eh |
| Electronic Energy | -2769.61590710 | Eh |
| One Electron Energy | -4891.04575155 | Eh |
| Two Electron Energy | 2121.42984445 | Eh |
| Potential Energy | -1935.88849099 | Eh |
| Kinetic Energy | 965.59973975 | Eh |
| Virial Ratio | 2.00485606 | |
| Dispersion correction | -0.023992158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.88643 | 17.51672 | -0.36971 |
| y | 10.32778 | -10.55670 | -0.22892 |
| z | 6.44198 | -5.23356 | 1.20841 |
| μ [Debye] | 3.26437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.28875124 | Eh |
| Final Single Point Energy | -970.3127434 | |
| CPCM Dielectric | -0.02246431 | Eh |
| Nuclear Repulsion | 1799.32715586 | Eh |
| Dispersion correction | -0.023992158 | Eh |
Report data
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