GENERAL INFO
| Title: | propoxycarbazone-Na_CONF149_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429576 |
| 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 | 1.450245 |
| S1 | N11 | 1.672684 |
| S1 | O3 | 1.446386 |
| S1 | C13 | 1.778204 |
| O2 | C18 | 1.443380 |
| O2 | C14 | 1.301485 |
| O5 | C16 | 1.216900 |
| O6 | C17 | 1.205504 |
| O7 | C25 | 1.316412 |
| O7 | C27 | 1.432756 |
| O8 | C25 | 1.205872 |
| N9 | C21 | 1.447139 |
| N9 | C16 | 1.361721 |
| N9 | C14 | 1.366812 |
| N10 | C16 | 1.384785 |
| N10 | C17 | 1.385199 |
| N10 | N12 | 1.376799 |
| N11 | H28 | 1.021891 |
| N11 | C17 | 1.367632 |
| N12 | C14 | 1.284711 |
| C13 | C19 | 1.385056 |
| C13 | C15 | 1.399136 |
| C15 | C25 | 1.491082 |
| C15 | C22 | 1.388371 |
| C18 | C20 | 1.508381 |
| C18 | H30 | 1.091556 |
| C18 | H29 | 1.092515 |
| C19 | C23 | 1.387377 |
| C19 | H31 | 1.079648 |
| C20 | H32 | 1.092742 |
| C20 | H33 | 1.092280 |
| C20 | C26 | 1.520968 |
| C21 | H35 | 1.086942 |
| C21 | H34 | 1.085393 |
| C21 | H36 | 1.086999 |
| C22 | H37 | 1.081009 |
| C22 | C24 | 1.388115 |
| C23 | C24 | 1.382796 |
| C23 | H38 | 1.080707 |
| C24 | H39 | 1.081011 |
| C26 | H42 | 1.090079 |
| C26 | H41 | 1.091372 |
| C26 | H40 | 1.089809 |
| C27 | H45 | 1.088946 |
| C27 | H44 | 1.085287 |
| C27 | H43 | 1.089132 |
Solvation input
| CPCM Dielectric | -0.05780383Eh |
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 | -1726.39811690 | Eh |
| Nuclear Repulsion | 2852.12378154 | Eh |
| Electronic Energy | -4578.52189843 | Eh |
| One Electron Energy | -8038.07446465 | Eh |
| Two Electron Energy | 3459.55256622 | Eh |
| Potential Energy | -3446.58248334 | Eh |
| Kinetic Energy | 1720.18436644 | Eh |
| Virial Ratio | 2.00361226 | |
| Dispersion correction | -0.022864837 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.43893 | -29.22635 | 3.21259 |
| y | -9.40379 | 7.60678 | -1.79701 |
| z | 9.73598 | -6.39640 | 3.33958 |
| μ [Debye] | 12.63322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.3981169 | Eh |
| Final Single Point Energy | -1726.42098173 | |
| CPCM Dielectric | -0.05780383 | Eh |
| Nuclear Repulsion | 2852.12378154 | Eh |
| Dispersion correction | -0.022864837 | Eh |
Report data
This HTML file
