GENERAL INFO
| Title: | propoxycarbazone-Na_CONF171_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429670 |
| 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 | 1.445451 |
| S1 | N11 | 1.676767 |
| S1 | O3 | 1.440077 |
| S1 | C13 | 1.781519 |
| O2 | C14 | 1.310771 |
| O2 | C18 | 1.434522 |
| O5 | C16 | 1.209990 |
| O6 | C17 | 1.196227 |
| O7 | C27 | 1.423840 |
| O7 | C25 | 1.323528 |
| O8 | C25 | 1.199197 |
| N9 | C21 | 1.441166 |
| N9 | C16 | 1.375921 |
| N9 | C14 | 1.366515 |
| N10 | C16 | 1.382875 |
| N10 | C17 | 1.403240 |
| N10 | N12 | 1.374377 |
| N11 | H28 | 1.019737 |
| N11 | C17 | 1.368896 |
| N12 | C14 | 1.279345 |
| C13 | C19 | 1.384864 |
| C13 | C15 | 1.394762 |
| C15 | C22 | 1.388669 |
| C15 | C25 | 1.494459 |
| C18 | H30 | 1.093568 |
| C18 | C20 | 1.511620 |
| C18 | H29 | 1.093544 |
| C19 | C23 | 1.385992 |
| C19 | H31 | 1.079845 |
| C20 | H33 | 1.092455 |
| C20 | C26 | 1.522675 |
| C20 | H32 | 1.092401 |
| C21 | H34 | 1.088419 |
| C21 | H36 | 1.086355 |
| C21 | H35 | 1.088246 |
| C22 | H37 | 1.081547 |
| C22 | C24 | 1.386637 |
| C23 | C24 | 1.383937 |
| C23 | H38 | 1.081279 |
| C24 | H39 | 1.081720 |
| C26 | H42 | 1.088870 |
| C26 | H41 | 1.090739 |
| C26 | H40 | 1.090771 |
| C27 | H45 | 1.089741 |
| C27 | H44 | 1.086303 |
| C27 | H43 | 1.090447 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37129092 | Eh |
| Nuclear Repulsion | 2815.91995264 | Eh |
| Electronic Energy | -4542.29124356 | Eh |
| One Electron Energy | -7964.25023117 | Eh |
| Two Electron Energy | 3421.95898761 | Eh |
| Potential Energy | -3446.60045460 | Eh |
| Kinetic Energy | 1720.22916368 | Eh |
| Virial Ratio | 2.00357053 | |
| Dispersion correction | -0.022005184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.98951 | -27.73090 | 2.25861 |
| y | -12.73126 | 11.69498 | -1.03628 |
| z | 7.09685 | -5.28786 | 1.80899 |
| μ [Debye] | 7.81273 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37129092 | Eh |
| Final Single Point Energy | -1726.39329611 | |
| Nuclear Repulsion | 2815.91995264 | Eh |
| Dispersion correction | -0.022005184 | Eh |
Report data
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