GENERAL INFO
| Title: | propoxycarbazone-Na_CONF189_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429668 |
| 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 | 1.445335 |
| S1 | N11 | 1.676164 |
| S1 | O3 | 1.440130 |
| S1 | C13 | 1.780732 |
| O2 | C14 | 1.310362 |
| O2 | C18 | 1.435605 |
| O5 | C16 | 1.209867 |
| O6 | C17 | 1.196057 |
| O7 | C25 | 1.323420 |
| O7 | C27 | 1.423805 |
| O8 | C25 | 1.199175 |
| N9 | C21 | 1.441075 |
| N9 | C16 | 1.376023 |
| N9 | C14 | 1.366477 |
| N10 | C16 | 1.382909 |
| N10 | C17 | 1.403544 |
| N10 | N12 | 1.374589 |
| N11 | H28 | 1.019762 |
| N11 | C17 | 1.369270 |
| N12 | C14 | 1.279389 |
| C13 | C19 | 1.384905 |
| C13 | C15 | 1.394815 |
| C15 | C25 | 1.494765 |
| C15 | C22 | 1.388439 |
| C18 | C20 | 1.511010 |
| C18 | H29 | 1.092790 |
| C18 | H30 | 1.093611 |
| C19 | C23 | 1.386068 |
| C19 | H31 | 1.079868 |
| C20 | H33 | 1.092774 |
| C20 | H32 | 1.092844 |
| C20 | C26 | 1.522266 |
| C21 | H36 | 1.088520 |
| C21 | H35 | 1.086354 |
| C21 | H34 | 1.088303 |
| C22 | H37 | 1.081505 |
| C22 | C24 | 1.386686 |
| C23 | C24 | 1.383817 |
| C23 | H38 | 1.081251 |
| C24 | H39 | 1.081707 |
| C26 | H40 | 1.089238 |
| C26 | H42 | 1.089392 |
| C26 | H41 | 1.091095 |
| C27 | H45 | 1.089667 |
| C27 | H44 | 1.086190 |
| C27 | H43 | 1.090184 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37136836 | Eh |
| Nuclear Repulsion | 2822.57264815 | Eh |
| Electronic Energy | -4548.94401651 | Eh |
| One Electron Energy | -7977.55106140 | Eh |
| Two Electron Energy | 3428.60704490 | Eh |
| Potential Energy | -3446.60369202 | Eh |
| Kinetic Energy | 1720.23232367 | Eh |
| Virial Ratio | 2.00356873 | |
| Dispersion correction | -0.022326772 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.50893 | -28.26746 | 2.24147 |
| y | -10.46412 | 9.34959 | -1.11453 |
| z | 9.66882 | -7.96688 | 1.70195 |
| μ [Debye] | 7.69413 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37136836 | Eh |
| Final Single Point Energy | -1726.39369513 | |
| Nuclear Repulsion | 2822.57264815 | Eh |
| Dispersion correction | -0.022326772 | Eh |
Report data
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