GENERAL INFO
| Title: | thiencarbazone-methyl_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429122 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H14N4O7S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O3 | 1.448898 |
| S1 | O4 | 1.445701 |
| S1 | C14 | 1.753097 |
| S1 | N10 | 1.673062 |
| S2 | C17 | 1.701915 |
| S2 | C15 | 1.714553 |
| O5 | C24 | 1.433003 |
| O5 | C21 | 1.304251 |
| O6 | C22 | 1.319076 |
| O6 | C25 | 1.431885 |
| O7 | C18 | 1.204904 |
| O8 | C20 | 1.217099 |
| O9 | C22 | 1.205966 |
| N10 | H26 | 1.021493 |
| N10 | C18 | 1.365994 |
| N11 | C20 | 1.383831 |
| N11 | C18 | 1.387574 |
| N11 | N13 | 1.376494 |
| N12 | C23 | 1.447400 |
| N12 | C20 | 1.362181 |
| N12 | C21 | 1.365882 |
| N13 | C21 | 1.284105 |
| C14 | C15 | 1.371327 |
| C14 | C16 | 1.436465 |
| C15 | C19 | 1.489959 |
| C16 | C22 | 1.478688 |
| C16 | C17 | 1.358962 |
| C17 | H27 | 1.078964 |
| C19 | H29 | 1.087700 |
| C19 | H30 | 1.088528 |
| C19 | H28 | 1.085735 |
| C23 | H31 | 1.086778 |
| C23 | H33 | 1.085358 |
| C23 | H32 | 1.086954 |
| C24 | H35 | 1.089094 |
| C24 | H34 | 1.084930 |
| C24 | H36 | 1.089195 |
| C25 | H38 | 1.085542 |
| C25 | H37 | 1.089094 |
| C25 | H39 | 1.089097 |
Solvation input
| CPCM Dielectric | -0.05607638Eh |
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 | -2007.85278828 | Eh |
| Nuclear Repulsion | 2771.66707477 | Eh |
| Electronic Energy | -4779.51986305 | Eh |
| One Electron Energy | -8272.35555723 | Eh |
| Two Electron Energy | 3492.83569418 | Eh |
| Potential Energy | -4009.40742361 | Eh |
| Kinetic Energy | 2001.55463533 | Eh |
| Virial Ratio | 2.00314663 | |
| Dispersion correction | -0.020957918 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.78230 | 10.65713 | -2.12517 |
| y | 2.06778 | -2.01554 | 0.05224 |
| z | -9.87864 | 5.82381 | -4.05483 |
| μ [Debye] | 11.63708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85278828 | Eh |
| Final Single Point Energy | -2007.8737462 | |
| CPCM Dielectric | -0.05607638 | Eh |
| Nuclear Repulsion | 2771.66707477 | Eh |
| Dispersion correction | -0.020957918 | Eh |
Report data
This HTML file
