GENERAL INFO
| Title: | propoxycarbazone-Na_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429664 |
| 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 | O3 | 1.439546 |
| S1 | O4 | 1.444893 |
| S1 | N11 | 1.682195 |
| S1 | C13 | 1.781471 |
| O2 | C14 | 1.309698 |
| O2 | C18 | 1.438455 |
| O5 | C16 | 1.213758 |
| O6 | C17 | 1.195193 |
| O7 | C27 | 1.424689 |
| O7 | C25 | 1.325077 |
| O8 | C25 | 1.197554 |
| N9 | C16 | 1.373419 |
| N9 | C14 | 1.367841 |
| N9 | C21 | 1.441983 |
| N10 | C16 | 1.379696 |
| N10 | C17 | 1.407620 |
| N10 | N12 | 1.373635 |
| N11 | H28 | 1.018288 |
| N11 | C17 | 1.367194 |
| N12 | C14 | 1.279831 |
| C13 | C19 | 1.386785 |
| C13 | C15 | 1.396057 |
| C15 | C22 | 1.388901 |
| C15 | C25 | 1.495768 |
| C18 | C20 | 1.515880 |
| C18 | H29 | 1.089782 |
| C18 | H30 | 1.092290 |
| C19 | H31 | 1.079726 |
| C19 | C23 | 1.385501 |
| C20 | H32 | 1.091069 |
| C20 | C26 | 1.521765 |
| C20 | H33 | 1.093553 |
| C21 | H34 | 1.088325 |
| C21 | H36 | 1.086209 |
| C21 | H35 | 1.088044 |
| C22 | C24 | 1.385653 |
| C22 | H37 | 1.081549 |
| C23 | C24 | 1.384094 |
| C23 | H38 | 1.081296 |
| C24 | H39 | 1.081668 |
| C26 | H41 | 1.089317 |
| C26 | H42 | 1.091275 |
| C26 | H40 | 1.089779 |
| C27 | H43 | 1.085836 |
| C27 | H44 | 1.089846 |
| C27 | H45 | 1.089693 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37085998 | Eh |
| Nuclear Repulsion | 2871.05556998 | Eh |
| Electronic Energy | -4597.42642996 | Eh |
| One Electron Energy | -8073.68347006 | Eh |
| Two Electron Energy | 3476.25704010 | Eh |
| Potential Energy | -3446.60309613 | Eh |
| Kinetic Energy | 1720.23223615 | Eh |
| Virial Ratio | 2.00356849 | |
| Dispersion correction | -0.024087575 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.60622 | -27.10626 | 3.49996 |
| y | -10.57942 | 9.55065 | -1.02877 |
| z | 7.42810 | -6.66374 | 0.76436 |
| μ [Debye] | 9.47389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37085998 | Eh |
| Final Single Point Energy | -1726.39494756 | |
| Nuclear Repulsion | 2871.05556998 | Eh |
| Dispersion correction | -0.024087575 | Eh |
Report data
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