GENERAL INFO
| Title: | thiencarbazone-methyl_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429128 |
| 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 | 1.448948 |
| S1 | O4 | 1.445511 |
| S1 | C14 | 1.754921 |
| S1 | N10 | 1.673405 |
| S2 | C17 | 1.701578 |
| S2 | C15 | 1.715388 |
| O5 | C24 | 1.432673 |
| O5 | C21 | 1.304058 |
| O6 | C22 | 1.319709 |
| O6 | C25 | 1.431194 |
| O7 | C18 | 1.205252 |
| O8 | C20 | 1.217062 |
| O9 | C22 | 1.205984 |
| N10 | H26 | 1.021620 |
| N10 | C18 | 1.366822 |
| N11 | C20 | 1.384102 |
| N11 | C18 | 1.387556 |
| N11 | N13 | 1.376587 |
| N12 | C23 | 1.447392 |
| N12 | C20 | 1.361901 |
| N12 | C21 | 1.365683 |
| N13 | C21 | 1.284210 |
| C14 | C15 | 1.370871 |
| C14 | C16 | 1.436821 |
| C15 | C19 | 1.489907 |
| C16 | C22 | 1.477909 |
| C16 | C17 | 1.359554 |
| C17 | H27 | 1.078891 |
| C19 | H28 | 1.087806 |
| C19 | H29 | 1.087885 |
| C19 | H30 | 1.086280 |
| C23 | H32 | 1.085339 |
| C23 | H31 | 1.086917 |
| C23 | H33 | 1.086741 |
| C24 | H36 | 1.089227 |
| C24 | H34 | 1.089208 |
| C24 | H35 | 1.084933 |
| C25 | H38 | 1.084714 |
| C25 | H37 | 1.088960 |
| C25 | H39 | 1.088421 |
Solvation input
| CPCM Dielectric | -0.05605388Eh |
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 | -2007.85241500 | Eh |
| Nuclear Repulsion | 2780.13786692 | Eh |
| Electronic Energy | -4787.99028192 | Eh |
| One Electron Energy | -8289.26195069 | Eh |
| Two Electron Energy | 3501.27166877 | Eh |
| Potential Energy | -4009.40867365 | Eh |
| Kinetic Energy | 2001.55625865 | Eh |
| Virial Ratio | 2.00314563 | |
| Dispersion correction | -0.021119413 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.93590 | 10.74675 | -2.18914 |
| y | 2.15465 | -2.08116 | 0.07349 |
| z | -10.58092 | 6.35211 | -4.22881 |
| μ [Debye] | 12.10510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.852415 | Eh |
| Final Single Point Energy | -2007.87353441 | |
| CPCM Dielectric | -0.05605388 | Eh |
| Nuclear Repulsion | 2780.13786692 | Eh |
| Dispersion correction | -0.021119413 | Eh |
Report data
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