GENERAL INFO
| Title: | cloransulam-methyl_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430591 |
| 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 | 1.721136 |
| S2 | C14 | 1.776756 |
| S2 | O6 | 1.443747 |
| S2 | O5 | 1.444022 |
| S2 | N10 | 1.647137 |
| F3 | C23 | 1.323222 |
| O4 | C18 | 1.293553 |
| O4 | C26 | 1.448744 |
| O7 | C28 | 1.431674 |
| O7 | C25 | 1.318447 |
| O8 | C25 | 1.205593 |
| N9 | C18 | 1.361441 |
| N9 | C15 | 1.373332 |
| N9 | N11 | 1.337353 |
| N10 | C16 | 1.413296 |
| N10 | H29 | 1.015705 |
| N11 | C14 | 1.307062 |
| N12 | C14 | 1.336082 |
| N12 | C15 | 1.320984 |
| N13 | C18 | 1.292532 |
| N13 | C23 | 1.331858 |
| C15 | C20 | 1.403091 |
| C16 | C19 | 1.394484 |
| C16 | C17 | 1.400698 |
| C17 | C21 | 1.388722 |
| C17 | C25 | 1.492267 |
| C19 | C22 | 1.386422 |
| C20 | H30 | 1.079264 |
| C20 | C23 | 1.360017 |
| C21 | H31 | 1.081742 |
| C21 | C24 | 1.384524 |
| C22 | H32 | 1.081446 |
| C22 | C24 | 1.383398 |
| C24 | H33 | 1.081475 |
| C26 | H34 | 1.090722 |
| C26 | H35 | 1.090733 |
| C26 | C27 | 1.504269 |
| C27 | H37 | 1.089821 |
| C27 | H36 | 1.089920 |
| C27 | H38 | 1.089941 |
| C28 | H40 | 1.085956 |
| C28 | H41 | 1.089597 |
| C28 | H39 | 1.089168 |
Solvation input
| CPCM Dielectric | -0.04357912Eh |
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 | -2187.70238891 | Eh |
| Nuclear Repulsion | 3247.66018772 | Eh |
| Electronic Energy | -5435.36257663 | Eh |
| One Electron Energy | -9465.33602730 | Eh |
| Two Electron Energy | 4029.97345067 | Eh |
| Potential Energy | -4368.72070679 | Eh |
| Kinetic Energy | 2181.01831788 | Eh |
| Virial Ratio | 2.00306466 | |
| Dispersion correction | -0.025645242 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.88936 | 8.67909 | -1.21027 |
| y | -4.20114 | 2.19826 | -2.00288 |
| z | -20.32868 | 17.36012 | -2.96855 |
| μ [Debye] | 9.60806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70238891 | Eh |
| Final Single Point Energy | -2187.72803415 | |
| CPCM Dielectric | -0.04357912 | Eh |
| Nuclear Repulsion | 3247.66018772 | Eh |
| Dispersion correction | -0.025645242 | Eh |
Report data
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