GENERAL INFO
| Title: | thiencarbazone-methyl_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429125 |
| 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 | 1.673088 |
| S1 | O3 | 1.449646 |
| S1 | O4 | 1.445165 |
| S1 | C14 | 1.754269 |
| S2 | C17 | 1.703138 |
| S2 | C15 | 1.715639 |
| O5 | C21 | 1.302988 |
| O5 | C24 | 1.432829 |
| O6 | C25 | 1.430337 |
| O6 | C22 | 1.316664 |
| O7 | C18 | 1.206577 |
| O8 | C20 | 1.208112 |
| O9 | C22 | 1.206352 |
| N10 | H26 | 1.015598 |
| N10 | C18 | 1.366423 |
| N11 | C18 | 1.380966 |
| N11 | C20 | 1.387221 |
| N11 | N13 | 1.379708 |
| N12 | C23 | 1.446821 |
| N12 | C20 | 1.373414 |
| N12 | C21 | 1.361493 |
| N13 | C21 | 1.285598 |
| C14 | C15 | 1.371620 |
| C14 | C16 | 1.435357 |
| C15 | C19 | 1.489293 |
| C16 | C22 | 1.479821 |
| C16 | C17 | 1.357421 |
| C17 | H27 | 1.079381 |
| C19 | H29 | 1.088276 |
| C19 | H30 | 1.088974 |
| C19 | H28 | 1.086344 |
| C23 | H31 | 1.086981 |
| C23 | H32 | 1.087092 |
| C23 | H33 | 1.085415 |
| C24 | H36 | 1.084770 |
| C24 | H35 | 1.089255 |
| C24 | H34 | 1.089664 |
| C25 | H39 | 1.089058 |
| C25 | H38 | 1.088773 |
| C25 | H37 | 1.086122 |
Solvation input
| CPCM Dielectric | -0.06165401Eh |
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 | -2007.84909526 | Eh |
| Nuclear Repulsion | 2792.23170480 | Eh |
| Electronic Energy | -4800.08080006 | Eh |
| One Electron Energy | -8311.41880423 | Eh |
| Two Electron Energy | 3511.33800417 | Eh |
| Potential Energy | -4009.39906237 | Eh |
| Kinetic Energy | 2001.54996712 | Eh |
| Virial Ratio | 2.00314713 | |
| Dispersion correction | -0.022529767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.97533 | 13.44417 | -3.53116 |
| y | 7.89313 | -5.89713 | 1.99599 |
| z | -3.40535 | 1.69395 | -1.71139 |
| μ [Debye] | 11.19025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.84909526 | Eh |
| Final Single Point Energy | -2007.87162502 | |
| CPCM Dielectric | -0.06165401 | Eh |
| Nuclear Repulsion | 2792.2317048 | Eh |
| Dispersion correction | -0.022529767 | Eh |
Report data
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