GENERAL INFO
| Title: | thiencarbazone-methyl_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429124 |
| 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 | 1.448334 |
| S1 | O4 | 1.445357 |
| S1 | C14 | 1.754855 |
| S1 | N10 | 1.673447 |
| S2 | C17 | 1.701921 |
| S2 | C15 | 1.716261 |
| O5 | C24 | 1.432525 |
| O5 | C21 | 1.304241 |
| O6 | C22 | 1.320250 |
| O6 | C25 | 1.430759 |
| O7 | C18 | 1.205099 |
| O8 | C20 | 1.217147 |
| O9 | C22 | 1.206449 |
| N10 | H26 | 1.021333 |
| N10 | C18 | 1.366450 |
| N11 | C20 | 1.383636 |
| N11 | C18 | 1.387739 |
| N11 | N13 | 1.376307 |
| N12 | C23 | 1.447354 |
| N12 | C20 | 1.362274 |
| N12 | C21 | 1.365714 |
| N13 | C21 | 1.284156 |
| C14 | C15 | 1.370650 |
| C14 | C16 | 1.436734 |
| C15 | C19 | 1.490062 |
| C16 | C22 | 1.478250 |
| C16 | C17 | 1.359600 |
| C17 | H27 | 1.079031 |
| C19 | H28 | 1.088643 |
| C19 | H29 | 1.088723 |
| C19 | H30 | 1.086861 |
| C23 | H31 | 1.086832 |
| C23 | H33 | 1.085329 |
| C23 | H32 | 1.086942 |
| C24 | H35 | 1.089225 |
| C24 | H34 | 1.084939 |
| C24 | H36 | 1.089296 |
| C25 | H37 | 1.085592 |
| C25 | H39 | 1.089589 |
| C25 | H38 | 1.089372 |
Solvation input
| CPCM Dielectric | -0.05628211Eh |
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 | -2007.85290184 | Eh |
| Nuclear Repulsion | 2767.69368061 | Eh |
| Electronic Energy | -4775.54658245 | Eh |
| One Electron Energy | -8264.39744515 | Eh |
| Two Electron Energy | 3488.85086270 | Eh |
| Potential Energy | -4009.39468764 | Eh |
| Kinetic Energy | 2001.54178580 | Eh |
| Virial Ratio | 2.00315313 | |
| Dispersion correction | -0.020858482 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.79884 | 10.68130 | -2.11754 |
| y | 2.01642 | -1.98095 | 0.03546 |
| z | -9.83722 | 5.78019 | -4.05703 |
| μ [Debye] | 11.63264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85290184 | Eh |
| Final Single Point Energy | -2007.87376033 | |
| CPCM Dielectric | -0.05628211 | Eh |
| Nuclear Repulsion | 2767.69368061 | Eh |
| Dispersion correction | -0.020858482 | Eh |
Report data
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