GENERAL INFO
| Title: | Methoprene_CONF91_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349383 |
| 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 | 1.428453 |
| O1 | C14 | 1.408595 |
| O2 | C19 | 1.334143 |
| O2 | C20 | 1.444755 |
| O3 | C19 | 1.214824 |
| C4 | C6 | 1.528264 |
| C4 | C5 | 1.534289 |
| C4 | H24 | 1.093797 |
| C4 | H23 | 1.092020 |
| C5 | H26 | 1.092700 |
| C5 | C7 | 1.535780 |
| C5 | H25 | 1.096117 |
| C6 | H27 | 1.095146 |
| C6 | C8 | 1.535548 |
| C6 | H28 | 1.093483 |
| C7 | C10 | 1.528221 |
| C7 | C11 | 1.528583 |
| C8 | C9 | 1.539800 |
| C8 | H29 | 1.096925 |
| C8 | C12 | 1.524883 |
| C9 | C13 | 1.487727 |
| C9 | H30 | 1.095483 |
| C9 | H31 | 1.094184 |
| C10 | H32 | 1.090488 |
| C10 | H34 | 1.091855 |
| C10 | H33 | 1.091121 |
| C11 | H35 | 1.091105 |
| C11 | H37 | 1.091778 |
| C11 | H36 | 1.090711 |
| C12 | H40 | 1.091601 |
| C12 | H39 | 1.092693 |
| C12 | H38 | 1.091027 |
| C13 | C15 | 1.337308 |
| C13 | H41 | 1.086277 |
| C14 | H42 | 1.094336 |
| C14 | H44 | 1.094721 |
| C14 | H43 | 1.090420 |
| C15 | H45 | 1.086487 |
| C15 | C16 | 1.459539 |
| C16 | C17 | 1.495164 |
| C16 | C18 | 1.351100 |
| C17 | H48 | 1.091881 |
| C17 | H47 | 1.091445 |
| C17 | H46 | 1.082356 |
| C18 | C19 | 1.463313 |
| C18 | H49 | 1.083725 |
| C20 | C22 | 1.513307 |
| C20 | C21 | 1.516296 |
| C20 | H50 | 1.092128 |
| C21 | H52 | 1.091349 |
| C21 | H53 | 1.090331 |
| C21 | H51 | 1.089846 |
| C22 | H55 | 1.091096 |
| C22 | H56 | 1.089797 |
| C22 | H54 | 1.090298 |
Solvation input
| CPCM Dielectric | -0.02825594Eh |
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 | -970.27014011 | Eh |
| Nuclear Repulsion | 1979.74785864 | Eh |
| Electronic Energy | -2950.01799875 | Eh |
| One Electron Energy | -5252.81964191 | Eh |
| Two Electron Energy | 2302.80164316 | Eh |
| Potential Energy | -1935.87895711 | Eh |
| Kinetic Energy | 965.60881700 | Eh |
| Virial Ratio | 2.00482734 | |
| Dispersion correction | -0.031072525 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.52470 | 11.94309 | -0.58161 |
| y | 10.00540 | -9.29654 | 0.70887 |
| z | 3.51504 | -3.03087 | 0.48417 |
| μ [Debye] | 2.63561 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27014011 | Eh |
| Final Single Point Energy | -970.30121263 | |
| CPCM Dielectric | -0.02825594 | Eh |
| Nuclear Repulsion | 1979.74785864 | Eh |
| Dispersion correction | -0.031072525 | Eh |
Report data
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