GENERAL INFO
| Title: | thiencarbazone-methyl_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429137 |
| 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 | 1.447147 |
| S1 | O4 | 1.444363 |
| S1 | C14 | 1.755421 |
| S1 | N10 | 1.673208 |
| S2 | C17 | 1.702648 |
| S2 | C15 | 1.716498 |
| O5 | C24 | 1.431483 |
| O5 | C21 | 1.304549 |
| O6 | C22 | 1.320102 |
| O6 | C25 | 1.429269 |
| O7 | C18 | 1.203577 |
| O8 | C20 | 1.215212 |
| O9 | C22 | 1.204676 |
| N10 | H26 | 1.021056 |
| N10 | C18 | 1.365826 |
| N11 | C20 | 1.383171 |
| N11 | C18 | 1.389850 |
| N11 | N13 | 1.375203 |
| N12 | C23 | 1.445728 |
| N12 | C20 | 1.364607 |
| N12 | C21 | 1.365123 |
| N13 | C21 | 1.283010 |
| C14 | C15 | 1.370443 |
| C14 | C16 | 1.436128 |
| C15 | C19 | 1.490222 |
| C16 | C22 | 1.479739 |
| C16 | C17 | 1.359336 |
| C17 | H27 | 1.079309 |
| C19 | H28 | 1.089071 |
| C19 | H29 | 1.089155 |
| C19 | H30 | 1.087014 |
| C23 | H31 | 1.087538 |
| C23 | H33 | 1.085986 |
| C23 | H32 | 1.087732 |
| C24 | H35 | 1.089888 |
| C24 | H36 | 1.089915 |
| C24 | H34 | 1.085584 |
| C25 | H37 | 1.086168 |
| C25 | H39 | 1.090048 |
| C25 | H38 | 1.089702 |
Solvation input
| CPCM Dielectric | -0.04581640Eh |
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 | -2007.85437863 | Eh |
| Nuclear Repulsion | 2762.32413221 | Eh |
| Electronic Energy | -4770.17851084 | Eh |
| One Electron Energy | -8253.46184254 | Eh |
| Two Electron Energy | 3483.28333170 | Eh |
| Potential Energy | -4009.41037622 | Eh |
| Kinetic Energy | 2001.55599759 | Eh |
| Virial Ratio | 2.00314674 | |
| Dispersion correction | -0.020761376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.70756 | 10.68402 | -2.02353 |
| y | 1.90513 | -1.86876 | 0.03637 |
| z | -9.44302 | 5.73770 | -3.70531 |
| μ [Debye] | 10.73150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85437863 | Eh |
| Final Single Point Energy | -2007.87514001 | |
| CPCM Dielectric | -0.0458164 | Eh |
| Nuclear Repulsion | 2762.32413221 | Eh |
| Dispersion correction | -0.020761376 | Eh |
Report data
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