GENERAL INFO
| Title: | thiencarbazone-methyl_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429144 |
| 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 | 1.674060 |
| S1 | O3 | 1.448431 |
| S1 | O4 | 1.444430 |
| S1 | C14 | 1.752920 |
| S2 | C17 | 1.702955 |
| S2 | C15 | 1.714586 |
| O5 | C21 | 1.304106 |
| O5 | C24 | 1.431971 |
| O6 | C22 | 1.316817 |
| O6 | C25 | 1.429521 |
| O7 | C18 | 1.202910 |
| O8 | C20 | 1.216856 |
| O9 | C22 | 1.204521 |
| N10 | H26 | 1.020676 |
| N10 | C18 | 1.364475 |
| N11 | C20 | 1.381672 |
| N11 | C18 | 1.390309 |
| N11 | N13 | 1.374756 |
| N12 | C23 | 1.445977 |
| N12 | C20 | 1.363550 |
| N12 | C21 | 1.365644 |
| N13 | C21 | 1.283000 |
| C14 | C15 | 1.371673 |
| C14 | C16 | 1.434991 |
| C15 | C19 | 1.489444 |
| C16 | C22 | 1.482335 |
| C16 | C17 | 1.357698 |
| C17 | H27 | 1.079639 |
| C19 | H28 | 1.089378 |
| C19 | H29 | 1.089368 |
| C19 | H30 | 1.088397 |
| C23 | H32 | 1.085951 |
| C23 | H31 | 1.087627 |
| C23 | H33 | 1.087534 |
| C24 | H35 | 1.085542 |
| C24 | H34 | 1.089844 |
| C24 | H36 | 1.089886 |
| C25 | H38 | 1.089378 |
| C25 | H39 | 1.089836 |
| C25 | H37 | 1.085626 |
Solvation input
| CPCM Dielectric | -0.04340570Eh |
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 | -2007.85328863 | Eh |
| Nuclear Repulsion | 2782.85095391 | Eh |
| Electronic Energy | -4790.70424254 | Eh |
| One Electron Energy | -8293.15155148 | Eh |
| Two Electron Energy | 3502.44730894 | Eh |
| Potential Energy | -4009.41688490 | Eh |
| Kinetic Energy | 2001.56359627 | Eh |
| Virial Ratio | 2.00314239 | |
| Dispersion correction | -0.022051266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.69401 | 13.76229 | -3.93172 |
| y | 0.45855 | -1.17498 | -0.71644 |
| z | -5.53639 | 3.11293 | -2.42346 |
| μ [Debye] | 11.87997 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85328863 | Eh |
| Final Single Point Energy | -2007.8753399 | |
| CPCM Dielectric | -0.0434057 | Eh |
| Nuclear Repulsion | 2782.85095391 | Eh |
| Dispersion correction | -0.022051266 | Eh |
Report data
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