GENERAL INFO
| Title: | thiencarbazone-methyl_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429132 |
| 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 | O4 | 1.448594 |
| S1 | C14 | 1.754327 |
| S1 | O3 | 1.445650 |
| S1 | N10 | 1.674610 |
| S2 | C17 | 1.701668 |
| S2 | C15 | 1.715386 |
| O5 | C24 | 1.432877 |
| O5 | C21 | 1.304172 |
| O6 | C25 | 1.431408 |
| O6 | C22 | 1.319841 |
| O7 | C18 | 1.205104 |
| O8 | C20 | 1.216954 |
| O9 | C22 | 1.206455 |
| N10 | H26 | 1.021227 |
| N10 | C18 | 1.366575 |
| N11 | C20 | 1.384112 |
| N11 | C18 | 1.387713 |
| N11 | N13 | 1.376905 |
| N12 | C23 | 1.447518 |
| N12 | C20 | 1.362259 |
| N12 | C21 | 1.365715 |
| N13 | C21 | 1.284229 |
| C14 | C15 | 1.371016 |
| C14 | C16 | 1.436711 |
| C15 | C19 | 1.489916 |
| C16 | C22 | 1.478320 |
| C16 | C17 | 1.359483 |
| C17 | H27 | 1.079103 |
| C19 | H29 | 1.088681 |
| C19 | H28 | 1.086878 |
| C19 | H30 | 1.088511 |
| C23 | H32 | 1.086851 |
| C23 | H33 | 1.085347 |
| C23 | H31 | 1.086919 |
| C24 | H35 | 1.089143 |
| C24 | H36 | 1.084900 |
| C24 | H34 | 1.089202 |
| C25 | H37 | 1.085490 |
| C25 | H38 | 1.089414 |
| C25 | H39 | 1.089160 |
Solvation input
| CPCM Dielectric | -0.05611615Eh |
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 | -2007.85266035 | Eh |
| Nuclear Repulsion | 2774.80232832 | Eh |
| Electronic Energy | -4782.65498867 | Eh |
| One Electron Energy | -8278.61416713 | Eh |
| Two Electron Energy | 3495.95917846 | Eh |
| Potential Energy | -4009.39437437 | Eh |
| Kinetic Energy | 2001.54171403 | Eh |
| Virial Ratio | 2.00315304 | |
| Dispersion correction | -0.021013710 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.63223 | 11.14394 | -2.48828 |
| y | 1.98211 | -1.96387 | 0.01824 |
| z | 9.10065 | -5.15097 | 3.94967 |
| μ [Debye] | 11.86555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85266035 | Eh |
| Final Single Point Energy | -2007.87367406 | |
| CPCM Dielectric | -0.05611615 | Eh |
| Nuclear Repulsion | 2774.80232832 | Eh |
| Dispersion correction | -0.021013710 | Eh |
Report data
This HTML file
