GENERAL INFO
| Title: | thiencarbazone-methyl_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429141 |
| 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 | 1.447533 |
| S1 | O4 | 1.444169 |
| S1 | C14 | 1.752580 |
| S1 | N10 | 1.672507 |
| S2 | C17 | 1.702906 |
| S2 | C15 | 1.715575 |
| O5 | C21 | 1.304517 |
| O5 | C24 | 1.431779 |
| O6 | C22 | 1.319709 |
| O6 | C25 | 1.430039 |
| O7 | C18 | 1.203162 |
| O8 | C20 | 1.215282 |
| O9 | C22 | 1.204306 |
| N10 | H26 | 1.020826 |
| N10 | C18 | 1.365692 |
| N11 | C20 | 1.382672 |
| N11 | C18 | 1.390005 |
| N11 | N13 | 1.375386 |
| N12 | C23 | 1.445763 |
| N12 | C20 | 1.364817 |
| N12 | C21 | 1.365212 |
| N13 | C21 | 1.282948 |
| C14 | C15 | 1.370772 |
| C14 | C16 | 1.435262 |
| C15 | C19 | 1.490276 |
| C16 | C22 | 1.480440 |
| C16 | C17 | 1.358951 |
| C17 | H27 | 1.079349 |
| C19 | H30 | 1.088978 |
| C19 | H28 | 1.089185 |
| C19 | H29 | 1.086726 |
| C23 | H32 | 1.087618 |
| C23 | H31 | 1.085989 |
| C23 | H33 | 1.087678 |
| C24 | H36 | 1.085542 |
| C24 | H35 | 1.089866 |
| C24 | H34 | 1.089866 |
| C25 | H37 | 1.086305 |
| C25 | H39 | 1.090187 |
| C25 | H38 | 1.089801 |
Solvation input
| CPCM Dielectric | -0.04541781Eh |
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 | -2007.85434738 | Eh |
| Nuclear Repulsion | 2754.48604040 | Eh |
| Electronic Energy | -4762.34038778 | Eh |
| One Electron Energy | -8237.79860784 | Eh |
| Two Electron Energy | 3475.45822006 | Eh |
| Potential Energy | -4009.41394395 | Eh |
| Kinetic Energy | 2001.55959657 | Eh |
| Virial Ratio | 2.00314492 | |
| Dispersion correction | -0.020638066 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.62903 | 10.66077 | -1.96826 |
| y | 1.81112 | -1.80469 | 0.00642 |
| z | -8.54935 | 5.08505 | -3.46430 |
| μ [Debye] | 10.12756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85434738 | Eh |
| Final Single Point Energy | -2007.87498545 | |
| CPCM Dielectric | -0.04541781 | Eh |
| Nuclear Repulsion | 2754.4860404 | Eh |
| Dispersion correction | -0.020638066 | Eh |
Report data
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