GENERAL INFO
| Title: | propoxycarbazone-Na_CONF78_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429657 |
| 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 | 1.445326 |
| S1 | N11 | 1.676197 |
| S1 | O3 | 1.440030 |
| S1 | C13 | 1.781711 |
| O2 | C14 | 1.310835 |
| O2 | C18 | 1.437284 |
| O5 | C16 | 1.209805 |
| O6 | C17 | 1.196259 |
| O7 | C25 | 1.323580 |
| O7 | C27 | 1.423861 |
| O8 | C25 | 1.199129 |
| N9 | C21 | 1.441392 |
| N9 | C16 | 1.375822 |
| N9 | C14 | 1.366568 |
| N10 | C16 | 1.382962 |
| N10 | C17 | 1.402958 |
| N10 | N12 | 1.374198 |
| N11 | H28 | 1.019816 |
| N11 | C17 | 1.369057 |
| N12 | C14 | 1.279730 |
| C13 | C19 | 1.384864 |
| C13 | C15 | 1.394556 |
| C15 | C25 | 1.494609 |
| C15 | C22 | 1.388591 |
| C18 | C20 | 1.516162 |
| C18 | H29 | 1.089891 |
| C18 | H30 | 1.092282 |
| C19 | C23 | 1.386025 |
| C19 | H31 | 1.079821 |
| C20 | H32 | 1.090969 |
| C20 | C26 | 1.521664 |
| C20 | H33 | 1.093591 |
| C21 | H36 | 1.088328 |
| C21 | H35 | 1.086340 |
| C21 | H34 | 1.088273 |
| C22 | H37 | 1.081514 |
| C22 | C24 | 1.386647 |
| C23 | C24 | 1.383885 |
| C23 | H38 | 1.081261 |
| C24 | H39 | 1.081706 |
| C26 | H40 | 1.089370 |
| C26 | H41 | 1.091336 |
| C26 | H42 | 1.089837 |
| C27 | H44 | 1.089740 |
| C27 | H43 | 1.086234 |
| C27 | H45 | 1.090260 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37036434 | Eh |
| Nuclear Repulsion | 2852.19700338 | Eh |
| Electronic Energy | -4578.56736772 | Eh |
| One Electron Energy | -8036.79547574 | Eh |
| Two Electron Energy | 3458.22810802 | Eh |
| Potential Energy | -3446.60453497 | Eh |
| Kinetic Energy | 1720.23417062 | Eh |
| Virial Ratio | 2.00356707 | |
| Dispersion correction | -0.022986211 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.66180 | -23.51201 | 2.14979 |
| y | -11.66917 | 10.53394 | -1.13524 |
| z | 11.55967 | -9.88772 | 1.67195 |
| μ [Debye] | 7.49971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37036434 | Eh |
| Final Single Point Energy | -1726.39335056 | |
| Nuclear Repulsion | 2852.19700338 | Eh |
| Dispersion correction | -0.022986211 | Eh |
Report data
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