GENERAL INFO
| Title: | propoxycarbazone-Na_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429547 |
| 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 | O4 | 1.450989 |
| S1 | N11 | 1.672144 |
| S1 | O3 | 1.446239 |
| S1 | C13 | 1.773682 |
| O2 | C14 | 1.304193 |
| O2 | C18 | 1.443973 |
| O5 | C16 | 1.216997 |
| O6 | C17 | 1.205061 |
| O7 | C25 | 1.315808 |
| O7 | C27 | 1.433284 |
| O8 | C25 | 1.205558 |
| N9 | C21 | 1.447263 |
| N9 | C16 | 1.361893 |
| N9 | C14 | 1.366894 |
| N10 | C16 | 1.384246 |
| N10 | C17 | 1.385462 |
| N10 | N12 | 1.376446 |
| N11 | H28 | 1.022331 |
| N11 | C17 | 1.367462 |
| N12 | C14 | 1.284598 |
| C13 | C19 | 1.385372 |
| C13 | C15 | 1.397084 |
| C15 | C25 | 1.492805 |
| C15 | C22 | 1.387742 |
| C18 | H30 | 1.091742 |
| C18 | H29 | 1.088368 |
| C18 | C20 | 1.514086 |
| C19 | C23 | 1.386771 |
| C19 | H31 | 1.079919 |
| C20 | H33 | 1.091613 |
| C20 | H32 | 1.092017 |
| C20 | C26 | 1.521662 |
| C21 | H36 | 1.087188 |
| C21 | H35 | 1.085382 |
| C21 | H34 | 1.086777 |
| C22 | H37 | 1.081430 |
| C22 | C24 | 1.388145 |
| C23 | C24 | 1.383979 |
| C23 | H38 | 1.080781 |
| C24 | H39 | 1.081057 |
| C26 | H42 | 1.091039 |
| C26 | H40 | 1.089371 |
| C26 | H41 | 1.091034 |
| C27 | H44 | 1.088509 |
| C27 | H43 | 1.085112 |
| C27 | H45 | 1.088599 |
Solvation input
| CPCM Dielectric | -0.05652877Eh |
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 | -1726.39695534 | Eh |
| Nuclear Repulsion | 2876.57925716 | Eh |
| Electronic Energy | -4602.97621250 | Eh |
| One Electron Energy | -8087.02445893 | Eh |
| Two Electron Energy | 3484.04824642 | Eh |
| Potential Energy | -3446.57932739 | Eh |
| Kinetic Energy | 1720.18237205 | Eh |
| Virial Ratio | 2.00361275 | |
| Dispersion correction | -0.023219881 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.64846 | -22.40071 | 3.24775 |
| y | -14.46366 | 12.80825 | -1.65541 |
| z | 11.58716 | -8.48222 | 3.10494 |
| μ [Debye] | 12.17117 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39695534 | Eh |
| Final Single Point Energy | -1726.42017522 | |
| CPCM Dielectric | -0.05652877 | Eh |
| Nuclear Repulsion | 2876.57925716 | Eh |
| Dispersion correction | -0.023219881 | Eh |
Report data
This HTML file
