GENERAL INFO
| Title: | propoxycarbazone-Na_CONF60_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429662 |
| 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 | N11 | 1.676690 |
| S1 | O3 | 1.445418 |
| S1 | C13 | 1.781463 |
| S1 | O4 | 1.440075 |
| O2 | C14 | 1.310806 |
| O2 | C18 | 1.437203 |
| O5 | C16 | 1.209802 |
| O6 | C17 | 1.196263 |
| O7 | C25 | 1.323541 |
| O7 | C27 | 1.423820 |
| O8 | C25 | 1.199198 |
| N9 | C14 | 1.366578 |
| N9 | C21 | 1.441261 |
| N9 | C16 | 1.375877 |
| N10 | C16 | 1.382761 |
| N10 | C17 | 1.403141 |
| N10 | N12 | 1.374559 |
| N11 | H28 | 1.019690 |
| N11 | C17 | 1.368889 |
| N12 | C14 | 1.279842 |
| C13 | C19 | 1.384834 |
| C13 | C15 | 1.394785 |
| C15 | C22 | 1.388692 |
| C15 | C25 | 1.494622 |
| C18 | H29 | 1.090011 |
| C18 | H30 | 1.092261 |
| C18 | C20 | 1.515591 |
| C19 | C23 | 1.385932 |
| C19 | H31 | 1.079848 |
| C20 | H32 | 1.091132 |
| C20 | C26 | 1.521665 |
| C20 | H33 | 1.093645 |
| C21 | H35 | 1.088297 |
| C21 | H34 | 1.086322 |
| C21 | H36 | 1.088372 |
| C22 | C24 | 1.386596 |
| C22 | H37 | 1.081546 |
| C23 | H38 | 1.081250 |
| C23 | C24 | 1.383869 |
| C24 | H39 | 1.081721 |
| C26 | H42 | 1.091424 |
| C26 | H40 | 1.089697 |
| C26 | H41 | 1.089316 |
| C27 | H45 | 1.090270 |
| C27 | H44 | 1.086228 |
| C27 | H43 | 1.089835 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37043491 | Eh |
| Nuclear Repulsion | 2844.02731314 | Eh |
| Electronic Energy | -4570.39774804 | Eh |
| One Electron Energy | -8020.50050666 | Eh |
| Two Electron Energy | 3450.10275862 | Eh |
| Potential Energy | -3446.60291294 | Eh |
| Kinetic Energy | 1720.23247803 | Eh |
| Virial Ratio | 2.00356810 | |
| Dispersion correction | -0.022937914 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.21412 | -23.72536 | 1.48877 |
| y | -5.08000 | 4.78932 | -0.29068 |
| z | -10.49514 | 8.08559 | -2.40955 |
| μ [Debye] | 7.23715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37043491 | Eh |
| Final Single Point Energy | -1726.39337282 | |
| Nuclear Repulsion | 2844.02731314 | Eh |
| Dispersion correction | -0.022937914 | Eh |
Report data
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