GENERAL INFO
| Title: | propoxycarbazone-Na_CONF137_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429679 |
| 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 | 1.444813 |
| S1 | N11 | 1.681759 |
| S1 | O3 | 1.439708 |
| S1 | C13 | 1.781906 |
| O2 | C18 | 1.437119 |
| O2 | C14 | 1.309323 |
| O5 | C16 | 1.213863 |
| O6 | C17 | 1.195084 |
| O7 | C25 | 1.325019 |
| O7 | C27 | 1.424500 |
| O8 | C25 | 1.197666 |
| N9 | C21 | 1.441764 |
| N9 | C16 | 1.373367 |
| N9 | C14 | 1.367815 |
| N10 | C16 | 1.379916 |
| N10 | C17 | 1.407671 |
| N10 | N12 | 1.373622 |
| N11 | H28 | 1.018294 |
| N11 | C17 | 1.367048 |
| N12 | C14 | 1.279560 |
| C13 | C19 | 1.386691 |
| C13 | C15 | 1.396197 |
| C15 | C25 | 1.495537 |
| C15 | C22 | 1.388980 |
| C18 | C20 | 1.510723 |
| C18 | H30 | 1.092803 |
| C18 | H29 | 1.093492 |
| C19 | C23 | 1.385474 |
| C19 | H31 | 1.079674 |
| C20 | H32 | 1.092904 |
| C20 | H33 | 1.092910 |
| C20 | C26 | 1.522287 |
| C21 | H36 | 1.088394 |
| C21 | H35 | 1.086276 |
| C21 | H34 | 1.088140 |
| C22 | C24 | 1.385636 |
| C22 | H37 | 1.081542 |
| C23 | C24 | 1.384024 |
| C23 | H38 | 1.081260 |
| C24 | H39 | 1.081706 |
| C26 | H40 | 1.089329 |
| C26 | H42 | 1.091144 |
| C26 | H41 | 1.089346 |
| C27 | H45 | 1.086028 |
| C27 | H43 | 1.089888 |
| C27 | H44 | 1.089743 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37185069 | Eh |
| Nuclear Repulsion | 2839.54786734 | Eh |
| Electronic Energy | -4565.91971803 | Eh |
| One Electron Energy | -8010.68332424 | Eh |
| Two Electron Energy | 3444.76360621 | Eh |
| Potential Energy | -3446.60270382 | Eh |
| Kinetic Energy | 1720.23085313 | Eh |
| Virial Ratio | 2.00356987 | |
| Dispersion correction | -0.023416751 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.85046 | -32.28183 | 3.56863 |
| y | -6.88895 | 5.83169 | -1.05726 |
| z | 2.02407 | -1.09717 | 0.92690 |
| μ [Debye] | 9.74939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37185069 | Eh |
| Final Single Point Energy | -1726.39526744 | |
| Nuclear Repulsion | 2839.54786734 | Eh |
| Dispersion correction | -0.023416751 | Eh |
Report data
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