GENERAL INFO
| Title: | propoxycarbazone-Na_CONF193_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429562 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N11 | 1.671868 |
| S1 | O3 | 1.450237 |
| S1 | C13 | 1.773381 |
| S1 | O4 | 1.445815 |
| O2 | C14 | 1.301753 |
| O2 | C18 | 1.443479 |
| O5 | C16 | 1.217274 |
| O6 | C17 | 1.205388 |
| O7 | C27 | 1.432453 |
| O7 | C25 | 1.316358 |
| O8 | C25 | 1.205251 |
| N9 | C14 | 1.367008 |
| N9 | C21 | 1.447176 |
| N9 | C16 | 1.361776 |
| N10 | C16 | 1.383969 |
| N10 | C17 | 1.385454 |
| N10 | N12 | 1.376498 |
| N11 | H28 | 1.022012 |
| N11 | C17 | 1.366841 |
| N12 | C14 | 1.284773 |
| C13 | C19 | 1.385496 |
| C13 | C15 | 1.396709 |
| C15 | C22 | 1.387700 |
| C15 | C25 | 1.492724 |
| C18 | C20 | 1.508691 |
| C18 | H30 | 1.091529 |
| C18 | H29 | 1.092600 |
| C19 | C23 | 1.386821 |
| C19 | H31 | 1.079816 |
| C20 | H32 | 1.092592 |
| C20 | H33 | 1.092273 |
| C20 | C26 | 1.521048 |
| C21 | H34 | 1.086742 |
| C21 | H35 | 1.087105 |
| C21 | H36 | 1.085333 |
| C22 | C24 | 1.388167 |
| C22 | H37 | 1.081350 |
| C23 | H38 | 1.080758 |
| C23 | C24 | 1.384062 |
| C24 | H39 | 1.081098 |
| C26 | H41 | 1.090067 |
| C26 | H42 | 1.089872 |
| C26 | H40 | 1.091373 |
| C27 | H43 | 1.089113 |
| C27 | H45 | 1.089039 |
| C27 | H44 | 1.085314 |
Solvation input
| CPCM Dielectric | -0.05785391Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39892329 | Eh |
| Nuclear Repulsion | 2833.32470895 | Eh |
| Electronic Energy | -4559.72363224 | Eh |
| One Electron Energy | -8000.48801341 | Eh |
| Two Electron Energy | 3440.76438118 | Eh |
| Potential Energy | -3446.57962513 | Eh |
| Kinetic Energy | 1720.18070184 | Eh |
| Virial Ratio | 2.00361487 | |
| Dispersion correction | -0.022574829 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.41900 | -25.17652 | 2.24247 |
| y | -8.22874 | 6.96078 | -1.26795 |
| z | -18.86577 | 15.24864 | -3.61713 |
| μ [Debye] | 11.28743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39892329 | Eh |
| Final Single Point Energy | -1726.42149812 | |
| CPCM Dielectric | -0.05785391 | Eh |
| Nuclear Repulsion | 2833.32470895 | Eh |
| Dispersion correction | -0.022574829 | Eh |
Report data
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