GENERAL INFO
| Title: | propoxycarbazone-Na_CONF137_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429585 |
| 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 | 1.446515 |
| S1 | O4 | 1.450480 |
| S1 | N11 | 1.672209 |
| S1 | C13 | 1.772466 |
| O2 | C18 | 1.444385 |
| O2 | C14 | 1.301626 |
| O5 | C16 | 1.218194 |
| O6 | C17 | 1.204927 |
| O7 | C25 | 1.315417 |
| O7 | C27 | 1.432618 |
| O8 | C25 | 1.205071 |
| N9 | C21 | 1.447392 |
| N9 | C16 | 1.361541 |
| N9 | C14 | 1.367230 |
| N10 | C16 | 1.382553 |
| N10 | C17 | 1.386281 |
| N10 | N12 | 1.376263 |
| N11 | H28 | 1.020984 |
| N11 | C17 | 1.366339 |
| N12 | C14 | 1.284837 |
| C13 | C19 | 1.386617 |
| C13 | C15 | 1.397274 |
| C15 | C22 | 1.387889 |
| C15 | C25 | 1.493148 |
| C18 | C20 | 1.508071 |
| C18 | H30 | 1.091655 |
| C18 | H29 | 1.092240 |
| C19 | C23 | 1.386219 |
| C19 | H31 | 1.079524 |
| C20 | H32 | 1.092578 |
| C20 | H33 | 1.092240 |
| C20 | C26 | 1.520771 |
| C21 | H36 | 1.086921 |
| C21 | H35 | 1.085375 |
| C21 | H34 | 1.086954 |
| C22 | H37 | 1.081469 |
| C22 | C24 | 1.387263 |
| C23 | C24 | 1.384167 |
| C23 | H38 | 1.080720 |
| C24 | H39 | 1.080993 |
| C26 | H40 | 1.090085 |
| C26 | H42 | 1.091385 |
| C26 | H41 | 1.089798 |
| C27 | H45 | 1.085105 |
| C27 | H43 | 1.088947 |
| C27 | H44 | 1.089159 |
Solvation input
| CPCM Dielectric | -0.05706960Eh |
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 | -1726.39864132 | Eh |
| Nuclear Repulsion | 2851.03074421 | Eh |
| Electronic Energy | -4577.42938553 | Eh |
| One Electron Energy | -8034.37377551 | Eh |
| Two Electron Energy | 3456.94438997 | Eh |
| Potential Energy | -3446.58035846 | Eh |
| Kinetic Energy | 1720.18171713 | Eh |
| Virial Ratio | 2.00361411 | |
| Dispersion correction | -0.023661891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.03704 | -31.08404 | 4.95300 |
| y | -7.49587 | 5.88149 | -1.61438 |
| z | 2.61266 | -0.87640 | 1.73626 |
| μ [Debye] | 13.95747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39864132 | Eh |
| Final Single Point Energy | -1726.42230321 | |
| CPCM Dielectric | -0.0570696 | Eh |
| Nuclear Repulsion | 2851.03074421 | Eh |
| Dispersion correction | -0.023661891 | Eh |
Report data
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