GENERAL INFO
| Title: | propoxycarbazone-Na_CONF63_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429660 |
| 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 | 1.445399 |
| S1 | N11 | 1.677230 |
| S1 | C13 | 1.781282 |
| S1 | O3 | 1.440010 |
| O2 | C14 | 1.310824 |
| O2 | C18 | 1.437261 |
| O5 | C16 | 1.209859 |
| O6 | C17 | 1.196350 |
| O7 | C25 | 1.323386 |
| O7 | C27 | 1.423950 |
| O8 | C25 | 1.199173 |
| N9 | C21 | 1.441318 |
| N9 | C16 | 1.376051 |
| N9 | C14 | 1.366713 |
| N10 | C16 | 1.382598 |
| N10 | C17 | 1.403051 |
| N10 | N12 | 1.374236 |
| N11 | H28 | 1.019626 |
| N11 | C17 | 1.368682 |
| N12 | C14 | 1.279697 |
| C13 | C15 | 1.394619 |
| C13 | C19 | 1.384953 |
| C15 | C25 | 1.494645 |
| C15 | C22 | 1.388614 |
| C18 | C20 | 1.516257 |
| C18 | H29 | 1.089853 |
| C18 | H30 | 1.092288 |
| C19 | H31 | 1.079866 |
| C19 | C23 | 1.385941 |
| C20 | H32 | 1.090926 |
| C20 | C26 | 1.521709 |
| C20 | H33 | 1.093618 |
| C21 | H35 | 1.088343 |
| C21 | H34 | 1.086359 |
| C21 | H36 | 1.088270 |
| C22 | H37 | 1.081555 |
| C22 | C24 | 1.386622 |
| C23 | H38 | 1.081280 |
| C23 | C24 | 1.384021 |
| C24 | H39 | 1.081711 |
| C26 | H42 | 1.089386 |
| C26 | H40 | 1.091337 |
| C26 | H41 | 1.089820 |
| C27 | H43 | 1.089632 |
| C27 | H45 | 1.086170 |
| C27 | H44 | 1.090056 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37027034 | Eh |
| Nuclear Repulsion | 2853.50674019 | Eh |
| Electronic Energy | -4579.87701054 | Eh |
| One Electron Energy | -8039.41812599 | Eh |
| Two Electron Energy | 3459.54111545 | Eh |
| Potential Energy | -3446.60327670 | Eh |
| Kinetic Energy | 1720.23300636 | Eh |
| Virial Ratio | 2.00356769 | |
| Dispersion correction | -0.023012687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.62089 | -23.47332 | 2.14757 |
| y | -11.71169 | 10.56585 | -1.14583 |
| z | 11.67005 | -9.99373 | 1.67632 |
| μ [Debye] | 7.51230 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37027034 | Eh |
| Final Single Point Energy | -1726.39328303 | |
| Nuclear Repulsion | 2853.50674019 | Eh |
| Dispersion correction | -0.023012687 | Eh |
Report data
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