GENERAL INFO
| Title: | thiencarbazone-methyl_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429146 |
| 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 | 1.684374 |
| S1 | O4 | 1.443581 |
| S1 | C14 | 1.760350 |
| S1 | O3 | 1.439989 |
| S2 | C17 | 1.701802 |
| S2 | C15 | 1.715616 |
| O5 | C21 | 1.311004 |
| O5 | C24 | 1.426301 |
| O6 | C25 | 1.423827 |
| O6 | C22 | 1.324741 |
| O7 | C18 | 1.196163 |
| O8 | C20 | 1.213285 |
| O9 | C22 | 1.199800 |
| N10 | H26 | 1.017872 |
| N10 | C18 | 1.364200 |
| N11 | C20 | 1.380228 |
| N11 | C18 | 1.408033 |
| N11 | N13 | 1.373372 |
| N12 | C20 | 1.374077 |
| N12 | C23 | 1.442175 |
| N12 | C21 | 1.366612 |
| N13 | C21 | 1.278997 |
| C14 | C15 | 1.370826 |
| C14 | C16 | 1.434730 |
| C15 | C19 | 1.492010 |
| C16 | C22 | 1.484074 |
| C16 | C17 | 1.358465 |
| C17 | H27 | 1.078472 |
| C19 | H29 | 1.088320 |
| C19 | H28 | 1.086482 |
| C19 | H30 | 1.089086 |
| C23 | H32 | 1.088393 |
| C23 | H31 | 1.086263 |
| C23 | H33 | 1.088040 |
| C24 | H36 | 1.085591 |
| C24 | H34 | 1.090105 |
| C24 | H35 | 1.090053 |
| C25 | H39 | 1.089903 |
| C25 | H37 | 1.090159 |
| C25 | H38 | 1.086025 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2007.82697183 | Eh |
| Nuclear Repulsion | 2777.92485573 | Eh |
| Electronic Energy | -4785.75182756 | Eh |
| One Electron Energy | -8282.70553949 | Eh |
| Two Electron Energy | 3496.95371193 | Eh |
| Potential Energy | -4009.42909290 | Eh |
| Kinetic Energy | 2001.60212107 | Eh |
| Virial Ratio | 2.00310993 | |
| Dispersion correction | -0.021936207 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.07954 | 14.99455 | -3.08500 |
| y | 0.77547 | -1.27255 | -0.49708 |
| z | 3.65977 | -2.25478 | 1.40500 |
| μ [Debye] | 8.70851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.82697183 | Eh |
| Final Single Point Energy | -2007.84890803 | |
| Nuclear Repulsion | 2777.92485573 | Eh |
| Dispersion correction | -0.021936207 | Eh |
Report data
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