GENERAL INFO
| Title: | thiencarbazone-methyl_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429138 |
| 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 | 1.446913 |
| S1 | O4 | 1.444309 |
| S1 | C14 | 1.755453 |
| S1 | N10 | 1.673227 |
| S2 | C17 | 1.702448 |
| S2 | C15 | 1.716594 |
| O5 | C24 | 1.431501 |
| O5 | C21 | 1.304588 |
| O6 | C22 | 1.320171 |
| O6 | C25 | 1.429244 |
| O7 | C18 | 1.203403 |
| O8 | C20 | 1.215209 |
| O9 | C22 | 1.204554 |
| N10 | H26 | 1.020963 |
| N10 | C18 | 1.365901 |
| N11 | C20 | 1.383014 |
| N11 | C18 | 1.389944 |
| N11 | N13 | 1.375204 |
| N12 | C23 | 1.445702 |
| N12 | C20 | 1.364693 |
| N12 | C21 | 1.365130 |
| N13 | C21 | 1.282974 |
| C14 | C15 | 1.370526 |
| C14 | C16 | 1.436301 |
| C15 | C19 | 1.490317 |
| C16 | C22 | 1.479689 |
| C16 | C17 | 1.359423 |
| C17 | H27 | 1.079281 |
| C19 | H28 | 1.088940 |
| C19 | H29 | 1.089121 |
| C19 | H30 | 1.086916 |
| C23 | H31 | 1.087545 |
| C23 | H33 | 1.085984 |
| C23 | H32 | 1.087728 |
| C24 | H36 | 1.089856 |
| C24 | H34 | 1.089906 |
| C24 | H35 | 1.085582 |
| C25 | H37 | 1.086155 |
| C25 | H39 | 1.090005 |
| C25 | H38 | 1.089725 |
Solvation input
| CPCM Dielectric | -0.04587064Eh |
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 | -2007.85446626 | Eh |
| Nuclear Repulsion | 2759.55308102 | Eh |
| Electronic Energy | -4767.40754728 | Eh |
| One Electron Energy | -8247.91800418 | Eh |
| Two Electron Energy | 3480.51045690 | Eh |
| Potential Energy | -4009.41113861 | Eh |
| Kinetic Energy | 2001.55667236 | Eh |
| Virial Ratio | 2.00314645 | |
| Dispersion correction | -0.020696159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.70128 | 10.69611 | -2.00517 |
| y | 1.87368 | -1.84275 | 0.03093 |
| z | -9.30225 | 5.62282 | -3.67943 |
| μ [Debye] | 10.65129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85446626 | Eh |
| Final Single Point Energy | -2007.87516241 | |
| CPCM Dielectric | -0.04587064 | Eh |
| Nuclear Repulsion | 2759.55308102 | Eh |
| Dispersion correction | -0.020696159 | Eh |
Report data
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