GENERAL INFO
| Title: | Methoprene_CONF248_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349500 |
| 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 | C7 | 1.429749 |
| O1 | C14 | 1.408339 |
| O2 | C20 | 1.444757 |
| O2 | C19 | 1.333765 |
| O3 | C19 | 1.214880 |
| C4 | C5 | 1.525286 |
| C4 | H23 | 1.094481 |
| C4 | C6 | 1.524314 |
| C4 | H24 | 1.092031 |
| C5 | H26 | 1.096025 |
| C5 | H25 | 1.093902 |
| C5 | C7 | 1.532207 |
| C6 | H27 | 1.096475 |
| C6 | H28 | 1.095566 |
| C6 | C8 | 1.528927 |
| C7 | C11 | 1.527860 |
| C7 | C10 | 1.527481 |
| C8 | C12 | 1.523785 |
| C8 | H29 | 1.097149 |
| C8 | C9 | 1.537606 |
| C9 | H31 | 1.095788 |
| C9 | H30 | 1.094162 |
| C9 | C13 | 1.489289 |
| C10 | H34 | 1.091214 |
| C10 | H32 | 1.091156 |
| C10 | H33 | 1.090971 |
| C11 | H36 | 1.091881 |
| C11 | H35 | 1.091281 |
| C11 | H37 | 1.090715 |
| C12 | H39 | 1.091138 |
| C12 | H38 | 1.093238 |
| C12 | H40 | 1.090211 |
| C13 | C15 | 1.337347 |
| C13 | H41 | 1.086448 |
| C14 | H42 | 1.094568 |
| C14 | H43 | 1.090451 |
| C14 | H44 | 1.094423 |
| C15 | C16 | 1.460908 |
| C15 | H45 | 1.086438 |
| C16 | C18 | 1.351441 |
| C16 | C17 | 1.495341 |
| C17 | H46 | 1.082071 |
| C17 | H47 | 1.091678 |
| C17 | H48 | 1.090827 |
| C18 | H49 | 1.083942 |
| C18 | C19 | 1.464379 |
| C20 | C21 | 1.516316 |
| C20 | H50 | 1.092105 |
| C20 | C22 | 1.513295 |
| C21 | H51 | 1.091144 |
| C21 | H52 | 1.090309 |
| C21 | H53 | 1.089747 |
| C22 | H54 | 1.091192 |
| C22 | H56 | 1.090294 |
| C22 | H55 | 1.089760 |
Solvation input
| CPCM Dielectric | -0.02821892Eh |
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 | -970.27542279 | Eh |
| Nuclear Repulsion | 1712.24774031 | Eh |
| Electronic Energy | -2682.52316310 | Eh |
| One Electron Energy | -4717.32271147 | Eh |
| Two Electron Energy | 2034.79954837 | Eh |
| Potential Energy | -1935.88608618 | Eh |
| Kinetic Energy | 965.61066338 | Eh |
| Virial Ratio | 2.00483089 | |
| Dispersion correction | -0.023092386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.73117 | 24.24102 | -1.49014 |
| y | 12.12448 | -11.79815 | 0.32633 |
| z | -0.35103 | -0.03881 | -0.38983 |
| μ [Debye] | 4.00201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27542279 | Eh |
| Final Single Point Energy | -970.29851518 | |
| CPCM Dielectric | -0.02821892 | Eh |
| Nuclear Repulsion | 1712.24774031 | Eh |
| Dispersion correction | -0.023092386 | Eh |
Report data
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