GENERAL INFO
| Title: | thiencarbazone-methyl_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429130 |
| 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 | 1.445382 |
| S1 | C14 | 1.753142 |
| S1 | O3 | 1.448151 |
| S1 | N10 | 1.672913 |
| S2 | C17 | 1.702190 |
| S2 | C15 | 1.715798 |
| O5 | C21 | 1.304229 |
| O5 | C24 | 1.432782 |
| O6 | C22 | 1.319680 |
| O6 | C25 | 1.431076 |
| O7 | C18 | 1.204838 |
| O8 | C20 | 1.217432 |
| O9 | C22 | 1.205883 |
| N10 | H26 | 1.021304 |
| N10 | C18 | 1.366224 |
| N11 | C20 | 1.383186 |
| N11 | C18 | 1.388192 |
| N11 | N13 | 1.376461 |
| N12 | C23 | 1.447407 |
| N12 | C20 | 1.362182 |
| N12 | C21 | 1.365883 |
| N13 | C21 | 1.284148 |
| C14 | C15 | 1.370902 |
| C14 | C16 | 1.436464 |
| C15 | C19 | 1.490069 |
| C16 | C17 | 1.359242 |
| C16 | C22 | 1.478951 |
| C17 | H27 | 1.079042 |
| C19 | H29 | 1.086324 |
| C19 | H28 | 1.088753 |
| C19 | H30 | 1.088395 |
| C23 | H32 | 1.086859 |
| C23 | H31 | 1.085334 |
| C23 | H33 | 1.086890 |
| C24 | H36 | 1.084918 |
| C24 | H35 | 1.089219 |
| C24 | H34 | 1.089174 |
| C25 | H37 | 1.084952 |
| C25 | H39 | 1.088832 |
| C25 | H38 | 1.088622 |
Solvation input
| CPCM Dielectric | -0.05639344Eh |
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 | -2007.85319387 | Eh |
| Nuclear Repulsion | 2757.10700776 | Eh |
| Electronic Energy | -4764.96020164 | Eh |
| One Electron Energy | -8243.24349648 | Eh |
| Two Electron Energy | 3478.28329484 | Eh |
| Potential Energy | -4009.39874173 | Eh |
| Kinetic Energy | 2001.54554785 | Eh |
| Virial Ratio | 2.00315139 | |
| Dispersion correction | -0.020659910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.66798 | 10.61356 | -2.05442 |
| y | 1.92898 | -1.92204 | 0.00694 |
| z | -8.99951 | 5.14840 | -3.85111 |
| μ [Debye] | 11.09451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85319387 | Eh |
| Final Single Point Energy | -2007.87385378 | |
| CPCM Dielectric | -0.05639344 | Eh |
| Nuclear Repulsion | 2757.10700776 | Eh |
| Dispersion correction | -0.020659910 | Eh |
Report data
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