GENERAL INFO
| Title: | thiencarbazone-methyl_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429136 |
| 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 | 1.447236 |
| S1 | O4 | 1.444311 |
| S1 | C14 | 1.755681 |
| S1 | N10 | 1.673224 |
| S2 | C17 | 1.702564 |
| S2 | C15 | 1.716481 |
| O5 | C24 | 1.431485 |
| O5 | C21 | 1.304572 |
| O6 | C22 | 1.319930 |
| O6 | C25 | 1.429375 |
| O7 | C18 | 1.203391 |
| O8 | C20 | 1.215155 |
| O9 | C22 | 1.204483 |
| N10 | H26 | 1.021130 |
| N10 | C18 | 1.365803 |
| N11 | C20 | 1.383157 |
| N11 | C18 | 1.389834 |
| N11 | N13 | 1.375155 |
| N12 | C23 | 1.445711 |
| N12 | C20 | 1.364598 |
| N12 | C21 | 1.365119 |
| N13 | C21 | 1.283011 |
| C14 | C15 | 1.370514 |
| C14 | C16 | 1.436220 |
| C15 | C19 | 1.490200 |
| C16 | C22 | 1.479565 |
| C16 | C17 | 1.359339 |
| C17 | H27 | 1.079277 |
| C19 | H30 | 1.088901 |
| C19 | H28 | 1.089063 |
| C19 | H29 | 1.086753 |
| C23 | H31 | 1.087502 |
| C23 | H33 | 1.085998 |
| C23 | H32 | 1.087757 |
| C24 | H35 | 1.089859 |
| C24 | H36 | 1.089939 |
| C24 | H34 | 1.085585 |
| C25 | H39 | 1.086063 |
| C25 | H38 | 1.089925 |
| C25 | H37 | 1.089656 |
Solvation input
| CPCM Dielectric | -0.04575887Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2007.85428119 | Eh |
| Nuclear Repulsion | 2764.34173381 | Eh |
| Electronic Energy | -4772.19601500 | Eh |
| One Electron Energy | -8257.48927216 | Eh |
| Two Electron Energy | 3485.29325716 | Eh |
| Potential Energy | -4009.41495869 | Eh |
| Kinetic Energy | 2001.56067750 | Eh |
| Virial Ratio | 2.00314435 | |
| Dispersion correction | -0.020792703 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.72861 | 10.69182 | -2.03679 |
| y | 1.92370 | -1.88606 | 0.03764 |
| z | -9.60579 | 5.86300 | -3.74278 |
| μ [Debye] | 10.83126 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85428119 | Eh |
| Final Single Point Energy | -2007.87507389 | |
| CPCM Dielectric | -0.04575887 | Eh |
| Nuclear Repulsion | 2764.34173381 | Eh |
| Dispersion correction | -0.020792703 | Eh |
Report data
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