GENERAL INFO
| Title: | thiencarbazone-methyl_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429129 |
| 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 | O4 | 1.447806 |
| S1 | O3 | 1.445887 |
| S1 | C14 | 1.753884 |
| S1 | N10 | 1.673541 |
| S2 | C17 | 1.699702 |
| S2 | C15 | 1.714298 |
| O5 | C24 | 1.433324 |
| O5 | C21 | 1.304117 |
| O6 | C25 | 1.431535 |
| O6 | C22 | 1.320210 |
| O7 | C18 | 1.205104 |
| O8 | C20 | 1.217003 |
| O9 | C22 | 1.206728 |
| N10 | H26 | 1.020802 |
| N10 | C18 | 1.366724 |
| N11 | C20 | 1.383989 |
| N11 | C18 | 1.387515 |
| N11 | N13 | 1.377013 |
| N12 | C23 | 1.447428 |
| N12 | C20 | 1.362260 |
| N12 | C21 | 1.365896 |
| N13 | C21 | 1.284099 |
| C14 | C15 | 1.371516 |
| C14 | C16 | 1.437889 |
| C15 | C19 | 1.490270 |
| C16 | C22 | 1.478076 |
| C16 | C17 | 1.360290 |
| C17 | H27 | 1.078979 |
| C19 | H29 | 1.088708 |
| C19 | H28 | 1.088487 |
| C19 | H30 | 1.087351 |
| C23 | H33 | 1.086847 |
| C23 | H31 | 1.085350 |
| C23 | H32 | 1.086954 |
| C24 | H36 | 1.089121 |
| C24 | H34 | 1.084904 |
| C24 | H35 | 1.089235 |
| C25 | H38 | 1.089685 |
| C25 | H39 | 1.089541 |
| C25 | H37 | 1.085749 |
Solvation input
| CPCM Dielectric | -0.05661750Eh |
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 | -2007.85279567 | Eh |
| Nuclear Repulsion | 2773.58954568 | Eh |
| Electronic Energy | -4781.44234136 | Eh |
| One Electron Energy | -8276.16527874 | Eh |
| Two Electron Energy | 3494.72293738 | Eh |
| Potential Energy | -4009.39559014 | Eh |
| Kinetic Energy | 2001.54279446 | Eh |
| Virial Ratio | 2.00315257 | |
| Dispersion correction | -0.020927473 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.89231 | 11.32670 | -2.56561 |
| y | 1.64324 | -1.73783 | -0.09459 |
| z | 9.18483 | -5.18774 | 3.99709 |
| μ [Debye] | 12.07500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85279567 | Eh |
| Final Single Point Energy | -2007.87372315 | |
| CPCM Dielectric | -0.0566175 | Eh |
| Nuclear Repulsion | 2773.58954568 | Eh |
| Dispersion correction | -0.020927473 | Eh |
Report data
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