GENERAL INFO
| Title: | propoxycarbazone-Na_CONF131_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429588 |
| 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 | 1.450610 |
| S1 | N11 | 1.671774 |
| S1 | O3 | 1.446334 |
| S1 | C13 | 1.771984 |
| O2 | C14 | 1.302836 |
| O2 | C18 | 1.443159 |
| O5 | C16 | 1.218237 |
| O6 | C17 | 1.204714 |
| O7 | C25 | 1.315718 |
| O7 | C27 | 1.432569 |
| O8 | C25 | 1.204721 |
| N9 | C21 | 1.447496 |
| N9 | C16 | 1.361264 |
| N9 | C14 | 1.366897 |
| N10 | C16 | 1.382505 |
| N10 | C17 | 1.386711 |
| N10 | N12 | 1.376106 |
| N11 | H28 | 1.021445 |
| N11 | C17 | 1.366542 |
| N12 | C14 | 1.284739 |
| C13 | C19 | 1.386517 |
| C13 | C15 | 1.397019 |
| C15 | C25 | 1.493314 |
| C15 | C22 | 1.387642 |
| C18 | H30 | 1.092391 |
| C18 | C20 | 1.509485 |
| C18 | H29 | 1.092183 |
| C19 | C23 | 1.386298 |
| C19 | H31 | 1.079540 |
| C20 | H33 | 1.092159 |
| C20 | C26 | 1.521385 |
| C20 | H32 | 1.092136 |
| C21 | H35 | 1.087010 |
| C21 | H34 | 1.085360 |
| C21 | H36 | 1.086766 |
| C22 | H37 | 1.081499 |
| C22 | C24 | 1.387454 |
| C23 | C24 | 1.384217 |
| C23 | H38 | 1.080730 |
| C24 | H39 | 1.080972 |
| C26 | H40 | 1.089214 |
| C26 | H42 | 1.090935 |
| C26 | H41 | 1.090899 |
| C27 | H44 | 1.088998 |
| C27 | H45 | 1.084924 |
| C27 | H43 | 1.088858 |
Solvation input
| CPCM Dielectric | -0.05726352Eh |
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 | -1726.39924271 | Eh |
| Nuclear Repulsion | 2841.74762367 | Eh |
| Electronic Energy | -4568.14686639 | Eh |
| One Electron Energy | -8015.77910572 | Eh |
| Two Electron Energy | 3447.63223933 | Eh |
| Potential Energy | -3446.57863994 | Eh |
| Kinetic Energy | 1720.17939723 | Eh |
| Virial Ratio | 2.00361581 | |
| Dispersion correction | -0.023271099 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.34154 | -30.32383 | 5.01771 |
| y | -11.56529 | 10.08038 | -1.48491 |
| z | 3.59880 | -1.86845 | 1.73035 |
| μ [Debye] | 14.00908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39924271 | Eh |
| Final Single Point Energy | -1726.42251381 | |
| CPCM Dielectric | -0.05726352 | Eh |
| Nuclear Repulsion | 2841.74762367 | Eh |
| Dispersion correction | -0.023271099 | Eh |
Report data
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