GENERAL INFO
| Title: | propoxycarbazone-Na_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429535 |
| 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 | 1.445979 |
| S1 | O4 | 1.450823 |
| S1 | N11 | 1.671774 |
| S1 | C13 | 1.771271 |
| O2 | C14 | 1.303429 |
| O2 | C18 | 1.445470 |
| O5 | C16 | 1.217066 |
| O6 | C17 | 1.204978 |
| O7 | C27 | 1.433476 |
| O7 | C25 | 1.315408 |
| O8 | C25 | 1.205195 |
| N9 | C21 | 1.447290 |
| N9 | C16 | 1.362056 |
| N9 | C14 | 1.367313 |
| N10 | C16 | 1.383626 |
| N10 | C17 | 1.385485 |
| N10 | N12 | 1.376210 |
| N11 | H28 | 1.022171 |
| N11 | C17 | 1.367124 |
| N12 | C14 | 1.284749 |
| C13 | C15 | 1.396051 |
| C13 | C19 | 1.385476 |
| C15 | C22 | 1.387410 |
| C15 | C25 | 1.493689 |
| C18 | C20 | 1.513058 |
| C18 | H29 | 1.088398 |
| C18 | H30 | 1.091002 |
| C19 | H31 | 1.079808 |
| C19 | C23 | 1.386536 |
| C20 | H32 | 1.091656 |
| C20 | C26 | 1.520638 |
| C20 | H33 | 1.092796 |
| C21 | H34 | 1.087050 |
| C21 | H36 | 1.085337 |
| C21 | H35 | 1.086728 |
| C22 | H37 | 1.081440 |
| C22 | C24 | 1.388200 |
| C23 | H38 | 1.080690 |
| C23 | C24 | 1.384205 |
| C24 | H39 | 1.081041 |
| C26 | H42 | 1.089829 |
| C26 | H40 | 1.091385 |
| C26 | H41 | 1.090532 |
| C27 | H44 | 1.089180 |
| C27 | H43 | 1.085198 |
| C27 | H45 | 1.089064 |
Solvation input
| CPCM Dielectric | -0.05670381Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39695660 | Eh |
| Nuclear Repulsion | 2876.41865309 | Eh |
| Electronic Energy | -4602.81560969 | Eh |
| One Electron Energy | -8086.69942791 | Eh |
| Two Electron Energy | 3483.88381822 | Eh |
| Potential Energy | -3446.58496541 | Eh |
| Kinetic Energy | 1720.18800881 | Eh |
| Virial Ratio | 2.00360946 | |
| Dispersion correction | -0.023549376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.33793 | -23.18742 | 3.15051 |
| y | -11.95007 | 10.12420 | -1.82587 |
| z | 13.00149 | -10.28189 | 2.71961 |
| μ [Debye] | 11.55213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.3969566 | Eh |
| Final Single Point Energy | -1726.42050598 | |
| CPCM Dielectric | -0.05670381 | Eh |
| Nuclear Repulsion | 2876.41865309 | Eh |
| Dispersion correction | -0.023549376 | Eh |
Report data
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