GENERAL INFO
| Title: | thiencarbazone-methyl_CONF18_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429147 |
| 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 | 1.440430 |
| S1 | C14 | 1.762507 |
| S1 | O4 | 1.442245 |
| S1 | N10 | 1.679981 |
| S2 | C17 | 1.703124 |
| S2 | C15 | 1.717021 |
| O5 | C24 | 1.425245 |
| O5 | C21 | 1.312108 |
| O6 | C25 | 1.422267 |
| O6 | C22 | 1.328902 |
| O7 | C18 | 1.197177 |
| O8 | C20 | 1.209097 |
| O9 | C22 | 1.199554 |
| N10 | H26 | 1.019093 |
| N10 | C18 | 1.366631 |
| N11 | C20 | 1.383377 |
| N11 | C18 | 1.404419 |
| N11 | N13 | 1.374404 |
| N12 | C20 | 1.377108 |
| N12 | C23 | 1.441460 |
| N12 | C21 | 1.365312 |
| N13 | C21 | 1.278794 |
| C14 | C15 | 1.368840 |
| C14 | C16 | 1.433674 |
| C15 | C19 | 1.491693 |
| C16 | C17 | 1.359680 |
| C16 | C22 | 1.480955 |
| C17 | H27 | 1.078018 |
| C19 | H28 | 1.089212 |
| C19 | H29 | 1.086982 |
| C19 | H30 | 1.088184 |
| C23 | H32 | 1.086358 |
| C23 | H33 | 1.088369 |
| C23 | H31 | 1.088284 |
| C24 | H35 | 1.090150 |
| C24 | H34 | 1.090158 |
| C24 | H36 | 1.085709 |
| C25 | H38 | 1.086705 |
| C25 | H39 | 1.090673 |
| C25 | H37 | 1.090039 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2007.82683523 | Eh |
| Nuclear Repulsion | 2747.36541535 | Eh |
| Electronic Energy | -4755.19225058 | Eh |
| One Electron Energy | -8222.44314906 | Eh |
| Two Electron Energy | 3467.25089849 | Eh |
| Potential Energy | -4009.42299016 | Eh |
| Kinetic Energy | 2001.59615493 | Eh |
| Virial Ratio | 2.00311286 | |
| Dispersion correction | -0.020515387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.89785 | 11.28915 | -1.60870 |
| y | 2.07640 | -1.98169 | 0.09471 |
| z | 7.89392 | -5.55429 | 2.33962 |
| μ [Debye] | 7.22099 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.82683523 | Eh |
| Final Single Point Energy | -2007.84735062 | |
| Nuclear Repulsion | 2747.36541535 | Eh |
| Dispersion correction | -0.020515387 | Eh |
Report data
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