GENERAL INFO
| Title: | thiencarbazone-methyl_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429143 |
| 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 | 1.446932 |
| S1 | O4 | 1.444322 |
| S1 | C14 | 1.756603 |
| S1 | N10 | 1.673223 |
| S2 | C17 | 1.702091 |
| S2 | C15 | 1.716731 |
| O5 | C24 | 1.431404 |
| O5 | C21 | 1.304577 |
| O6 | C22 | 1.320341 |
| O6 | C25 | 1.429157 |
| O7 | C18 | 1.203421 |
| O8 | C20 | 1.215139 |
| O9 | C22 | 1.204586 |
| N10 | H26 | 1.021070 |
| N10 | C18 | 1.365932 |
| N11 | C20 | 1.383186 |
| N11 | C18 | 1.389927 |
| N11 | N13 | 1.375098 |
| N12 | C23 | 1.445690 |
| N12 | C20 | 1.364576 |
| N12 | C21 | 1.365069 |
| N13 | C21 | 1.283013 |
| C14 | C15 | 1.370417 |
| C14 | C16 | 1.436672 |
| C15 | C19 | 1.490328 |
| C16 | C22 | 1.479339 |
| C16 | C17 | 1.359683 |
| C17 | H27 | 1.079213 |
| C19 | H28 | 1.088946 |
| C19 | H29 | 1.089017 |
| C19 | H30 | 1.086971 |
| C23 | H32 | 1.087490 |
| C23 | H31 | 1.086005 |
| C23 | H33 | 1.087756 |
| C24 | H36 | 1.089853 |
| C24 | H34 | 1.089976 |
| C24 | H35 | 1.085597 |
| C25 | H38 | 1.086044 |
| C25 | H37 | 1.089989 |
| C25 | H39 | 1.089627 |
Solvation input
| CPCM Dielectric | -0.04593261Eh |
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 | -2007.85422112 | Eh |
| Nuclear Repulsion | 2766.15245341 | Eh |
| Electronic Energy | -4774.00667453 | Eh |
| One Electron Energy | -8261.09317973 | Eh |
| Two Electron Energy | 3487.08650520 | Eh |
| Potential Energy | -4009.41361867 | Eh |
| Kinetic Energy | 2001.55939755 | Eh |
| Virial Ratio | 2.00314496 | |
| Dispersion correction | -0.020806017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.75760 | 10.70780 | -2.04980 |
| y | 1.94796 | -1.89853 | 0.04944 |
| z | -9.92002 | 6.08539 | -3.83463 |
| μ [Debye] | 11.05275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85422112 | Eh |
| Final Single Point Energy | -2007.87502714 | |
| CPCM Dielectric | -0.04593261 | Eh |
| Nuclear Repulsion | 2766.15245341 | Eh |
| Dispersion correction | -0.020806017 | Eh |
Report data
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