GENERAL INFO
| Title: | thiencarbazone-methyl_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429121 |
| 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 | 1.448515 |
| S1 | O4 | 1.445358 |
| S1 | C14 | 1.755145 |
| S1 | N10 | 1.673489 |
| S2 | C17 | 1.702000 |
| S2 | C15 | 1.716146 |
| O5 | C24 | 1.432522 |
| O5 | C21 | 1.304264 |
| O6 | C22 | 1.320187 |
| O6 | C25 | 1.430845 |
| O7 | C18 | 1.205100 |
| O8 | C20 | 1.217108 |
| O9 | C22 | 1.206438 |
| N10 | H26 | 1.021356 |
| N10 | C18 | 1.366483 |
| N11 | C20 | 1.383706 |
| N11 | C18 | 1.387662 |
| N11 | N13 | 1.376286 |
| N12 | C23 | 1.447345 |
| N12 | C20 | 1.362279 |
| N12 | C21 | 1.365693 |
| N13 | C21 | 1.284140 |
| C14 | C15 | 1.370668 |
| C14 | C16 | 1.436763 |
| C15 | C19 | 1.490026 |
| C16 | C22 | 1.478178 |
| C16 | C17 | 1.359518 |
| C17 | H27 | 1.079003 |
| C19 | H30 | 1.088519 |
| C19 | H28 | 1.088655 |
| C19 | H29 | 1.086845 |
| C23 | H31 | 1.086821 |
| C23 | H33 | 1.085332 |
| C23 | H32 | 1.086951 |
| C24 | H35 | 1.089186 |
| C24 | H34 | 1.084940 |
| C24 | H36 | 1.089289 |
| C25 | H39 | 1.085484 |
| C25 | H38 | 1.089400 |
| C25 | H37 | 1.089221 |
Solvation input
| CPCM Dielectric | -0.05621103Eh |
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 | -2007.85282407 | Eh |
| Nuclear Repulsion | 2769.93093162 | Eh |
| Electronic Energy | -4777.78375569 | Eh |
| One Electron Energy | -8268.86794730 | Eh |
| Two Electron Energy | 3491.08419161 | Eh |
| Potential Energy | -4009.39643440 | Eh |
| Kinetic Energy | 2001.54361033 | Eh |
| Virial Ratio | 2.00315217 | |
| Dispersion correction | -0.020904909 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.80636 | 10.67615 | -2.13021 |
| y | 2.03639 | -1.99790 | 0.03849 |
| z | -9.96732 | 5.88034 | -4.08698 |
| μ [Debye] | 11.71510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85282407 | Eh |
| Final Single Point Energy | -2007.87372898 | |
| CPCM Dielectric | -0.05621103 | Eh |
| Nuclear Repulsion | 2769.93093162 | Eh |
| Dispersion correction | -0.020904909 | Eh |
Report data
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