GENERAL INFO
| Title: | propoxycarbazone-Na_CONF82_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429655 |
| 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 | 1.445303 |
| S1 | N11 | 1.677439 |
| S1 | O3 | 1.439792 |
| S1 | C13 | 1.780696 |
| O2 | C14 | 1.311040 |
| O2 | C18 | 1.436183 |
| O5 | C16 | 1.209831 |
| O6 | C17 | 1.196216 |
| O7 | C27 | 1.423776 |
| O7 | C25 | 1.323360 |
| O8 | C25 | 1.198978 |
| N9 | C21 | 1.441342 |
| N9 | C16 | 1.376098 |
| N9 | C14 | 1.366500 |
| N10 | C16 | 1.382704 |
| N10 | C17 | 1.403102 |
| N10 | N12 | 1.374468 |
| N11 | H28 | 1.019664 |
| N11 | C17 | 1.369236 |
| N12 | C14 | 1.279713 |
| C13 | C19 | 1.385066 |
| C13 | C15 | 1.394343 |
| C15 | C22 | 1.388452 |
| C15 | C25 | 1.495034 |
| C18 | H30 | 1.089920 |
| C18 | H29 | 1.092903 |
| C18 | C20 | 1.516001 |
| C19 | C23 | 1.385961 |
| C19 | H31 | 1.079863 |
| C20 | C26 | 1.523087 |
| C20 | H32 | 1.090881 |
| C20 | H33 | 1.092638 |
| C21 | H35 | 1.088331 |
| C21 | H34 | 1.086330 |
| C21 | H36 | 1.088248 |
| C22 | H37 | 1.081558 |
| C22 | C24 | 1.386549 |
| C23 | C24 | 1.384073 |
| C23 | H38 | 1.081257 |
| C24 | H39 | 1.081702 |
| C26 | H40 | 1.090597 |
| C26 | H41 | 1.088815 |
| C26 | H42 | 1.091335 |
| C27 | H44 | 1.089648 |
| C27 | H45 | 1.090128 |
| C27 | H43 | 1.086164 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37081392 | Eh |
| Nuclear Repulsion | 2831.31852250 | Eh |
| Electronic Energy | -4557.68933641 | Eh |
| One Electron Energy | -7995.09811537 | Eh |
| Two Electron Energy | 3437.40877896 | Eh |
| Potential Energy | -3446.60063996 | Eh |
| Kinetic Energy | 1720.22982605 | Eh |
| Virial Ratio | 2.00356986 | |
| Dispersion correction | -0.022437368 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.15441 | -23.15005 | 2.00436 |
| y | -10.42181 | 9.64249 | -0.77933 |
| z | 1.98655 | -0.29648 | 1.69007 |
| μ [Debye] | 6.95225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37081392 | Eh |
| Final Single Point Energy | -1726.39325129 | |
| Nuclear Repulsion | 2831.3185225 | Eh |
| Dispersion correction | -0.022437368 | Eh |
Report data
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