GENERAL INFO
| Title: | propoxycarbazone-Na_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429666 |
| 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 | 1.444827 |
| S1 | N11 | 1.681768 |
| S1 | C13 | 1.781900 |
| S1 | O3 | 1.439605 |
| O2 | C14 | 1.309730 |
| O2 | C18 | 1.438408 |
| O5 | C16 | 1.213820 |
| O6 | C17 | 1.195306 |
| O7 | C25 | 1.325329 |
| O7 | C27 | 1.424486 |
| O8 | C25 | 1.197564 |
| N9 | C16 | 1.373317 |
| N9 | C14 | 1.367798 |
| N9 | C21 | 1.442031 |
| N10 | C16 | 1.379827 |
| N10 | C17 | 1.407199 |
| N10 | N12 | 1.373504 |
| N11 | H28 | 1.018294 |
| N11 | C17 | 1.366941 |
| N12 | C14 | 1.279922 |
| C13 | C15 | 1.396095 |
| C13 | C19 | 1.386661 |
| C15 | C25 | 1.495485 |
| C15 | C22 | 1.388964 |
| C18 | C20 | 1.515871 |
| C18 | H29 | 1.089816 |
| C18 | H30 | 1.092313 |
| C19 | H31 | 1.079687 |
| C19 | C23 | 1.385500 |
| C20 | H32 | 1.091050 |
| C20 | C26 | 1.521687 |
| C20 | H33 | 1.093588 |
| C21 | H36 | 1.088259 |
| C21 | H35 | 1.086236 |
| C21 | H34 | 1.088143 |
| C22 | C24 | 1.385720 |
| C22 | H37 | 1.081602 |
| C23 | H38 | 1.081286 |
| C23 | C24 | 1.384139 |
| C24 | H39 | 1.081694 |
| C26 | H40 | 1.089333 |
| C26 | H41 | 1.091294 |
| C26 | H42 | 1.089849 |
| C27 | H45 | 1.086012 |
| C27 | H43 | 1.089940 |
| C27 | H44 | 1.089732 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37085312 | Eh |
| Nuclear Repulsion | 2869.95793895 | Eh |
| Electronic Energy | -4596.32879207 | Eh |
| One Electron Energy | -8071.49350451 | Eh |
| Two Electron Energy | 3475.16471244 | Eh |
| Potential Energy | -3446.60371604 | Eh |
| Kinetic Energy | 1720.23286292 | Eh |
| Virial Ratio | 2.00356812 | |
| Dispersion correction | -0.024068596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.60567 | -27.11911 | 3.48656 |
| y | -10.43086 | 9.41782 | -1.01303 |
| z | 7.46685 | -6.70717 | 0.75967 |
| μ [Debye] | 9.42847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37085312 | Eh |
| Final Single Point Energy | -1726.39492172 | |
| Nuclear Repulsion | 2869.95793895 | Eh |
| Dispersion correction | -0.024068596 | Eh |
Report data
This HTML file
