GENERAL INFO
| Title: | propoxycarbazone-Na_CONF83_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429532 |
| 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 | 1.445955 |
| S1 | O4 | 1.450680 |
| S1 | N11 | 1.671655 |
| S1 | C13 | 1.771502 |
| O2 | C14 | 1.303421 |
| O2 | C18 | 1.445330 |
| O5 | C16 | 1.217152 |
| O6 | C17 | 1.205566 |
| O7 | C27 | 1.433376 |
| O7 | C25 | 1.315852 |
| O8 | C25 | 1.205918 |
| N9 | C21 | 1.447396 |
| N9 | C16 | 1.362087 |
| N9 | C14 | 1.367301 |
| N10 | C16 | 1.383652 |
| N10 | C17 | 1.385822 |
| N10 | N12 | 1.376338 |
| N11 | H28 | 1.021950 |
| N11 | C17 | 1.367141 |
| N12 | C14 | 1.284739 |
| C13 | C15 | 1.396564 |
| C13 | C19 | 1.385533 |
| C15 | C22 | 1.387456 |
| C15 | C25 | 1.493792 |
| C18 | C20 | 1.513013 |
| C18 | H29 | 1.088445 |
| C18 | H30 | 1.090989 |
| C19 | H31 | 1.079943 |
| C19 | C23 | 1.386645 |
| C20 | H32 | 1.091676 |
| C20 | C26 | 1.520673 |
| C20 | H33 | 1.092894 |
| C21 | H35 | 1.087385 |
| C21 | H34 | 1.085467 |
| C21 | H36 | 1.086988 |
| C22 | H37 | 1.081602 |
| C22 | C24 | 1.388201 |
| C23 | H38 | 1.080731 |
| C23 | C24 | 1.384405 |
| C24 | H39 | 1.081055 |
| C26 | H40 | 1.089863 |
| C26 | H41 | 1.091499 |
| C26 | H42 | 1.090731 |
| C27 | H44 | 1.088926 |
| C27 | H43 | 1.085195 |
| C27 | H45 | 1.089005 |
Solvation input
| CPCM Dielectric | -0.05685169Eh |
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 | -1726.39708950 | Eh |
| Nuclear Repulsion | 2872.95021042 | Eh |
| Electronic Energy | -4599.34729992 | Eh |
| One Electron Energy | -8079.76863193 | Eh |
| Two Electron Energy | 3480.42133202 | Eh |
| Potential Energy | -3446.57185760 | Eh |
| Kinetic Energy | 1720.17476810 | Eh |
| Virial Ratio | 2.00361726 | |
| Dispersion correction | -0.023478158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.32841 | -23.20061 | 3.12781 |
| y | -11.90793 | 10.08758 | -1.82034 |
| z | 12.85282 | -10.13932 | 2.71351 |
| μ [Debye] | 11.49724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.3970895 | Eh |
| Final Single Point Energy | -1726.42056766 | |
| CPCM Dielectric | -0.05685169 | Eh |
| Nuclear Repulsion | 2872.95021042 | Eh |
| Dispersion correction | -0.023478158 | Eh |
Report data
This HTML file
