GENERAL INFO
| Title: | propoxycarbazone-Na_CONF226_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429555 |
| 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 | 1.671657 |
| S1 | O4 | 1.449325 |
| S1 | O3 | 1.446315 |
| S1 | C13 | 1.775444 |
| O2 | C18 | 1.444541 |
| O2 | C14 | 1.300639 |
| O5 | C16 | 1.208358 |
| O6 | C17 | 1.206227 |
| O7 | C25 | 1.316621 |
| O7 | C27 | 1.432665 |
| O8 | C25 | 1.205813 |
| N9 | C14 | 1.362940 |
| N9 | C16 | 1.372299 |
| N9 | C21 | 1.446457 |
| N10 | C17 | 1.379976 |
| N10 | C16 | 1.387873 |
| N10 | N12 | 1.379962 |
| N11 | C17 | 1.370440 |
| N11 | H28 | 1.016415 |
| N12 | C14 | 1.285969 |
| C13 | C15 | 1.399134 |
| C13 | C19 | 1.385374 |
| C15 | C22 | 1.388541 |
| C15 | C25 | 1.491849 |
| C18 | C20 | 1.508340 |
| C18 | H30 | 1.091509 |
| C18 | H29 | 1.092469 |
| C19 | H31 | 1.079623 |
| C19 | C23 | 1.387230 |
| C20 | C26 | 1.520851 |
| C20 | H33 | 1.092196 |
| C20 | H32 | 1.092619 |
| C21 | H35 | 1.085395 |
| C21 | H36 | 1.087063 |
| C21 | H34 | 1.087179 |
| C22 | H37 | 1.080989 |
| C22 | C24 | 1.388141 |
| C23 | H38 | 1.080752 |
| C23 | C24 | 1.382985 |
| C24 | H39 | 1.081032 |
| C26 | H42 | 1.089847 |
| C26 | H40 | 1.091329 |
| C26 | H41 | 1.090105 |
| C27 | H45 | 1.089132 |
| C27 | H44 | 1.088985 |
| C27 | H43 | 1.085208 |
Solvation input
| CPCM Dielectric | -0.06153710Eh |
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 | -1726.39706554 | Eh |
| Nuclear Repulsion | 2850.80841161 | Eh |
| Electronic Energy | -4577.20547715 | Eh |
| One Electron Energy | -8034.89261146 | Eh |
| Two Electron Energy | 3457.68713431 | Eh |
| Potential Energy | -3446.57591473 | Eh |
| Kinetic Energy | 1720.17884919 | Eh |
| Virial Ratio | 2.00361487 | |
| Dispersion correction | -0.022544954 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.62759 | -25.75502 | 2.87258 |
| y | -0.80915 | -0.28001 | -1.08916 |
| z | 19.68064 | -15.87121 | 3.80943 |
| μ [Debye] | 12.43917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39706554 | Eh |
| Final Single Point Energy | -1726.4196105 | |
| CPCM Dielectric | -0.0615371 | Eh |
| Nuclear Repulsion | 2850.80841161 | Eh |
| Dispersion correction | -0.022544954 | Eh |
Report data
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