GENERAL INFO
| Title: | cloransulam-methyl_CONF171_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430595 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13ClFN5O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.729180 |
| S2 | N10 | 1.649682 |
| S2 | O5 | 1.445757 |
| S2 | C14 | 1.772911 |
| S2 | O6 | 1.443499 |
| F3 | C23 | 1.323083 |
| O4 | C18 | 1.294370 |
| O4 | C26 | 1.450606 |
| O7 | C28 | 1.428430 |
| O7 | C25 | 1.316301 |
| O8 | C25 | 1.205419 |
| N9 | C18 | 1.362520 |
| N9 | C15 | 1.374588 |
| N9 | N11 | 1.339474 |
| N10 | H29 | 1.016357 |
| N10 | C16 | 1.409491 |
| N11 | C14 | 1.305422 |
| N12 | C14 | 1.335333 |
| N12 | C15 | 1.319228 |
| N13 | C18 | 1.292626 |
| N13 | C23 | 1.331453 |
| C15 | C20 | 1.402676 |
| C16 | C19 | 1.395856 |
| C16 | C17 | 1.397737 |
| C17 | C25 | 1.494144 |
| C17 | C21 | 1.390372 |
| C19 | C22 | 1.383862 |
| C20 | H30 | 1.079319 |
| C20 | C23 | 1.359801 |
| C21 | C24 | 1.383910 |
| C21 | H31 | 1.081655 |
| C22 | H32 | 1.081597 |
| C22 | C24 | 1.384389 |
| C24 | H33 | 1.081599 |
| C26 | H34 | 1.087951 |
| C26 | C27 | 1.507604 |
| C26 | H35 | 1.090551 |
| C27 | H36 | 1.090793 |
| C27 | H37 | 1.089711 |
| C27 | H38 | 1.090459 |
| C28 | H40 | 1.086566 |
| C28 | H39 | 1.090398 |
| C28 | H41 | 1.090123 |
Solvation input
| CPCM Dielectric | -0.04551202Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70198239 | Eh |
| Nuclear Repulsion | 3177.42458730 | Eh |
| Electronic Energy | -5365.12656969 | Eh |
| One Electron Energy | -9324.91372256 | Eh |
| Two Electron Energy | 3959.78715287 | Eh |
| Potential Energy | -4368.72465903 | Eh |
| Kinetic Energy | 2181.02267664 | Eh |
| Virial Ratio | 2.00306247 | |
| Dispersion correction | -0.023794654 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.33143 | 1.23870 | -1.09272 |
| y | -3.46578 | 6.89110 | 3.42532 |
| z | 6.67581 | -6.47095 | 0.20486 |
| μ [Debye] | 9.15359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70198239 | Eh |
| Final Single Point Energy | -2187.72577704 | |
| CPCM Dielectric | -0.04551202 | Eh |
| Nuclear Repulsion | 3177.4245873 | Eh |
| Dispersion correction | -0.023794654 | Eh |
Report data
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