GENERAL INFO
| Title: | propoxycarbazone-Na_CONF75_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429658 |
| 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 | 1.676968 |
| S1 | O3 | 1.445378 |
| S1 | C13 | 1.781743 |
| S1 | O4 | 1.439958 |
| O2 | C14 | 1.310820 |
| O2 | C18 | 1.437643 |
| O5 | C16 | 1.209866 |
| O6 | C17 | 1.196347 |
| O7 | C25 | 1.323591 |
| O7 | C27 | 1.423847 |
| O8 | C25 | 1.199248 |
| N9 | C16 | 1.375953 |
| N9 | C21 | 1.441328 |
| N9 | C14 | 1.366610 |
| N10 | C17 | 1.402964 |
| N10 | C16 | 1.382799 |
| N10 | N12 | 1.374189 |
| N11 | H28 | 1.019673 |
| N11 | C17 | 1.368971 |
| N12 | C14 | 1.279780 |
| C13 | C19 | 1.384825 |
| C13 | C15 | 1.394672 |
| C15 | C22 | 1.388820 |
| C15 | C25 | 1.494467 |
| C18 | H29 | 1.089972 |
| C18 | H30 | 1.092318 |
| C18 | C20 | 1.515674 |
| C19 | C23 | 1.385939 |
| C19 | H31 | 1.079870 |
| C20 | H32 | 1.090999 |
| C20 | C26 | 1.521642 |
| C20 | H33 | 1.093672 |
| C21 | H34 | 1.088318 |
| C21 | H35 | 1.086345 |
| C21 | H36 | 1.088349 |
| C22 | C24 | 1.386545 |
| C22 | H37 | 1.081570 |
| C23 | H38 | 1.081234 |
| C23 | C24 | 1.384007 |
| C24 | H39 | 1.081754 |
| C26 | H40 | 1.091413 |
| C26 | H41 | 1.089729 |
| C26 | H42 | 1.089266 |
| C27 | H43 | 1.090305 |
| C27 | H45 | 1.086219 |
| C27 | H44 | 1.089718 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37050406 | Eh |
| Nuclear Repulsion | 2842.94669772 | Eh |
| Electronic Energy | -4569.31720177 | Eh |
| One Electron Energy | -8018.33936067 | Eh |
| Two Electron Energy | 3449.02215889 | Eh |
| Potential Energy | -3446.60184387 | Eh |
| Kinetic Energy | 1720.23133982 | Eh |
| Virial Ratio | 2.00356880 | |
| Dispersion correction | -0.022915688 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.73053 | -23.33152 | 1.39900 |
| y | -4.35062 | 4.21292 | -0.13770 |
| z | -11.46091 | 8.99948 | -2.46143 |
| μ [Debye] | 7.20491 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37050406 | Eh |
| Final Single Point Energy | -1726.39341974 | |
| Nuclear Repulsion | 2842.94669772 | Eh |
| Dispersion correction | -0.022915688 | Eh |
Report data
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