GENERAL INFO
| Title: | propoxycarbazone-Na_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429569 |
| 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 | O3 | 1.445990 |
| S1 | O4 | 1.450247 |
| S1 | N11 | 1.672473 |
| S1 | C13 | 1.773457 |
| O2 | C14 | 1.303986 |
| O2 | C18 | 1.443897 |
| O5 | C16 | 1.218188 |
| O6 | C17 | 1.204920 |
| O7 | C25 | 1.316272 |
| O7 | C27 | 1.432716 |
| O8 | C25 | 1.204801 |
| N9 | C21 | 1.447376 |
| N9 | C16 | 1.361036 |
| N9 | C14 | 1.367223 |
| N10 | C16 | 1.382517 |
| N10 | C17 | 1.386367 |
| N10 | N12 | 1.375902 |
| N11 | H28 | 1.021498 |
| N11 | C17 | 1.366423 |
| N12 | C14 | 1.284711 |
| C13 | C15 | 1.397012 |
| C13 | C19 | 1.386657 |
| C15 | C22 | 1.388000 |
| C15 | C25 | 1.492819 |
| C18 | H29 | 1.088364 |
| C18 | H30 | 1.091744 |
| C18 | C20 | 1.514235 |
| C19 | H31 | 1.079553 |
| C19 | C23 | 1.386154 |
| C20 | H33 | 1.091628 |
| C20 | H32 | 1.092076 |
| C20 | C26 | 1.521592 |
| C21 | H36 | 1.086968 |
| C21 | H35 | 1.085360 |
| C21 | H34 | 1.086713 |
| C22 | H37 | 1.081492 |
| C22 | C24 | 1.387253 |
| C23 | H38 | 1.080741 |
| C23 | C24 | 1.384221 |
| C24 | H39 | 1.080998 |
| C26 | H41 | 1.090983 |
| C26 | H42 | 1.089398 |
| C26 | H40 | 1.090985 |
| C27 | H43 | 1.084872 |
| C27 | H44 | 1.088956 |
| C27 | H45 | 1.089199 |
Solvation input
| CPCM Dielectric | -0.05642106Eh |
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 | -1726.39735676 | Eh |
| Nuclear Repulsion | 2876.67723185 | Eh |
| Electronic Energy | -4603.07458861 | Eh |
| One Electron Energy | -8085.66376047 | Eh |
| Two Electron Energy | 3482.58917186 | Eh |
| Potential Energy | -3446.57968577 | Eh |
| Kinetic Energy | 1720.18232900 | Eh |
| Virial Ratio | 2.00361301 | |
| Dispersion correction | -0.023961547 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.33145 | -25.29669 | 5.03475 |
| y | -13.27523 | 11.83223 | -1.44300 |
| z | 6.45500 | -4.83623 | 1.61877 |
| μ [Debye] | 13.93392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39735676 | Eh |
| Final Single Point Energy | -1726.42131831 | |
| CPCM Dielectric | -0.05642106 | Eh |
| Nuclear Repulsion | 2876.67723185 | Eh |
| Dispersion correction | -0.023961547 | Eh |
Report data
This HTML file
