GENERAL INFO
| Title: | propoxycarbazone-Na_CONF61_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429661 |
| 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 | 1.445225 |
| S1 | N11 | 1.677182 |
| S1 | O3 | 1.440031 |
| S1 | C13 | 1.781198 |
| O2 | C14 | 1.310904 |
| O2 | C18 | 1.437548 |
| O5 | C16 | 1.209833 |
| O6 | C17 | 1.196267 |
| O7 | C25 | 1.323726 |
| O7 | C27 | 1.424043 |
| O8 | C25 | 1.199099 |
| N9 | C21 | 1.441357 |
| N9 | C16 | 1.376051 |
| N9 | C14 | 1.366689 |
| N10 | C16 | 1.382688 |
| N10 | C17 | 1.403198 |
| N10 | N12 | 1.374309 |
| N11 | H28 | 1.019661 |
| N11 | C17 | 1.369002 |
| N12 | C14 | 1.279721 |
| C13 | C19 | 1.384966 |
| C13 | C15 | 1.394697 |
| C15 | C25 | 1.494632 |
| C15 | C22 | 1.388607 |
| C18 | C20 | 1.516108 |
| C18 | H29 | 1.089902 |
| C18 | H30 | 1.092248 |
| C19 | C23 | 1.386051 |
| C19 | H31 | 1.079865 |
| C20 | H32 | 1.091007 |
| C20 | C26 | 1.521726 |
| C20 | H33 | 1.093637 |
| C21 | H34 | 1.088340 |
| C21 | H36 | 1.086358 |
| C21 | H35 | 1.088277 |
| C22 | H37 | 1.081484 |
| C22 | C24 | 1.386613 |
| C23 | C24 | 1.383891 |
| C23 | H38 | 1.081272 |
| C24 | H39 | 1.081707 |
| C26 | H42 | 1.089400 |
| C26 | H40 | 1.091338 |
| C26 | H41 | 1.089815 |
| C27 | H44 | 1.089433 |
| C27 | H43 | 1.086077 |
| C27 | H45 | 1.090158 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37038497 | Eh |
| Nuclear Repulsion | 2850.52391332 | Eh |
| Electronic Energy | -4576.89429830 | Eh |
| One Electron Energy | -8033.45435842 | Eh |
| Two Electron Energy | 3456.56006012 | Eh |
| Potential Energy | -3446.60145285 | Eh |
| Kinetic Energy | 1720.23106787 | Eh |
| Virial Ratio | 2.00356889 | |
| Dispersion correction | -0.022949057 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.66881 | -23.53398 | 2.13483 |
| y | -11.69690 | 10.55852 | -1.13839 |
| z | 11.56456 | -9.88579 | 1.67877 |
| μ [Debye] | 7.48502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37038497 | Eh |
| Final Single Point Energy | -1726.39333403 | |
| Nuclear Repulsion | 2850.52391332 | Eh |
| Dispersion correction | -0.022949057 | Eh |
Report data
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