GENERAL INFO
| Title: | thiencarbazone-methyl_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429134 |
| 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 | N10 | 1.673066 |
| S1 | O3 | 1.449567 |
| S1 | O4 | 1.445725 |
| S1 | C14 | 1.751370 |
| S2 | C17 | 1.702024 |
| S2 | C15 | 1.714145 |
| O5 | C21 | 1.303995 |
| O5 | C24 | 1.433162 |
| O6 | C22 | 1.315584 |
| O6 | C25 | 1.431445 |
| O7 | C18 | 1.204693 |
| O8 | C20 | 1.218192 |
| O9 | C22 | 1.206738 |
| N10 | H26 | 1.021044 |
| N10 | C18 | 1.364834 |
| N11 | C20 | 1.382379 |
| N11 | C18 | 1.387905 |
| N11 | N13 | 1.376071 |
| N12 | C23 | 1.447582 |
| N12 | C20 | 1.361610 |
| N12 | C21 | 1.366123 |
| N13 | C21 | 1.284149 |
| C14 | C15 | 1.372320 |
| C14 | C16 | 1.435239 |
| C15 | C19 | 1.489743 |
| C16 | C22 | 1.481323 |
| C16 | C17 | 1.357650 |
| C17 | H27 | 1.079373 |
| C19 | H28 | 1.089197 |
| C19 | H29 | 1.088835 |
| C19 | H30 | 1.087742 |
| C23 | H32 | 1.085317 |
| C23 | H31 | 1.086871 |
| C23 | H33 | 1.086788 |
| C24 | H35 | 1.084880 |
| C24 | H34 | 1.089162 |
| C24 | H36 | 1.089233 |
| C25 | H38 | 1.088694 |
| C25 | H39 | 1.089280 |
| C25 | H37 | 1.084936 |
Solvation input
| CPCM Dielectric | -0.05327427Eh |
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 | -2007.85178649 | Eh |
| Nuclear Repulsion | 2784.04643771 | Eh |
| Electronic Energy | -4791.89822420 | Eh |
| One Electron Energy | -8295.63646922 | Eh |
| Two Electron Energy | 3503.73824502 | Eh |
| Potential Energy | -4009.39934474 | Eh |
| Kinetic Energy | 2001.54755825 | Eh |
| Virial Ratio | 2.00314968 | |
| Dispersion correction | -0.022085138 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.72816 | 13.62181 | -4.10635 |
| y | 0.45781 | -1.20556 | -0.74775 |
| z | -5.65953 | 3.04542 | -2.61411 |
| μ [Debye] | 12.51815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85178649 | Eh |
| Final Single Point Energy | -2007.87387163 | |
| CPCM Dielectric | -0.05327427 | Eh |
| Nuclear Repulsion | 2784.04643771 | Eh |
| Dispersion correction | -0.022085138 | Eh |
Report data
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