GENERAL INFO
| Title: | thiencarbazone-methyl_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429127 |
| 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 | 1.445515 |
| S1 | C14 | 1.752247 |
| S1 | O4 | 1.448315 |
| S1 | N10 | 1.672369 |
| S2 | C17 | 1.702672 |
| S2 | C15 | 1.715479 |
| O5 | C24 | 1.432764 |
| O5 | C21 | 1.304265 |
| O6 | C25 | 1.431294 |
| O6 | C22 | 1.319669 |
| O7 | C18 | 1.205144 |
| O8 | C20 | 1.217418 |
| O9 | C22 | 1.206536 |
| N10 | H26 | 1.020961 |
| N10 | C18 | 1.365722 |
| N11 | C20 | 1.383261 |
| N11 | C18 | 1.388057 |
| N11 | N13 | 1.376417 |
| N12 | C23 | 1.447422 |
| N12 | C20 | 1.362264 |
| N12 | C21 | 1.365841 |
| N13 | C21 | 1.284120 |
| C14 | C15 | 1.370886 |
| C14 | C16 | 1.435899 |
| C15 | C19 | 1.489910 |
| C16 | C17 | 1.358968 |
| C16 | C22 | 1.479495 |
| C17 | H27 | 1.079168 |
| C19 | H28 | 1.088542 |
| C19 | H29 | 1.086453 |
| C19 | H30 | 1.088888 |
| C23 | H31 | 1.086941 |
| C23 | H32 | 1.085352 |
| C23 | H33 | 1.086831 |
| C24 | H35 | 1.089208 |
| C24 | H36 | 1.084926 |
| C24 | H34 | 1.089219 |
| C25 | H38 | 1.085769 |
| C25 | H39 | 1.089594 |
| C25 | H37 | 1.089299 |
Solvation input
| CPCM Dielectric | -0.05634934Eh |
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 | -2007.85311073 | Eh |
| Nuclear Repulsion | 2752.83023761 | Eh |
| Electronic Energy | -4760.68334834 | Eh |
| One Electron Energy | -8234.71895343 | Eh |
| Two Electron Energy | 3474.03560509 | Eh |
| Potential Energy | -4009.39032103 | Eh |
| Kinetic Energy | 2001.53721030 | Eh |
| Virial Ratio | 2.00315552 | |
| Dispersion correction | -0.020602906 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.85802 | 10.75934 | -2.09868 |
| y | 2.31336 | -2.11707 | 0.19629 |
| z | 8.17462 | -4.51856 | 3.65606 |
| μ [Debye] | 10.72681 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85311073 | Eh |
| Final Single Point Energy | -2007.87371364 | |
| CPCM Dielectric | -0.05634934 | Eh |
| Nuclear Repulsion | 2752.83023761 | Eh |
| Dispersion correction | -0.020602906 | Eh |
Report data
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