GENERAL INFO
| Title: | cloransulam-methyl_CONF259_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430573 |
| 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 | 1.728103 |
| S2 | O5 | 1.443496 |
| S2 | N10 | 1.641812 |
| S2 | O6 | 1.445944 |
| S2 | C14 | 1.773246 |
| F3 | C23 | 1.323434 |
| O4 | C26 | 1.447426 |
| O4 | C18 | 1.294180 |
| O7 | C25 | 1.316467 |
| O7 | C28 | 1.428627 |
| O8 | C25 | 1.205229 |
| N9 | C15 | 1.374409 |
| N9 | C18 | 1.361649 |
| N9 | N11 | 1.338379 |
| N10 | C16 | 1.407446 |
| N10 | H29 | 1.014972 |
| N11 | C14 | 1.304751 |
| N12 | C15 | 1.319175 |
| N12 | C14 | 1.335917 |
| N13 | C23 | 1.332453 |
| N13 | C18 | 1.292136 |
| C15 | C20 | 1.403696 |
| C16 | C19 | 1.395406 |
| C16 | C17 | 1.397971 |
| C17 | C21 | 1.389948 |
| C17 | C25 | 1.494335 |
| C19 | C22 | 1.383236 |
| C20 | C23 | 1.359505 |
| C20 | H30 | 1.079251 |
| C21 | H31 | 1.081334 |
| C21 | C24 | 1.383690 |
| C22 | C24 | 1.383994 |
| C22 | H32 | 1.081380 |
| C24 | H33 | 1.081129 |
| C26 | H34 | 1.090374 |
| C26 | H35 | 1.090464 |
| C26 | C27 | 1.503931 |
| C27 | H36 | 1.089757 |
| C27 | H38 | 1.089609 |
| C27 | H37 | 1.089684 |
| C28 | H40 | 1.089509 |
| C28 | H39 | 1.089742 |
| C28 | H41 | 1.085863 |
Solvation input
| CPCM Dielectric | -0.04548079Eh |
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 | -2187.70353464 | Eh |
| Nuclear Repulsion | 3161.28589451 | Eh |
| Electronic Energy | -5348.98942915 | Eh |
| One Electron Energy | -9292.67091206 | Eh |
| Two Electron Energy | 3943.68148291 | Eh |
| Potential Energy | -4368.75473970 | Eh |
| Kinetic Energy | 2181.05120506 | Eh |
| Virial Ratio | 2.00305006 | |
| Dispersion correction | -0.023165892 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.44912 | 0.43732 | -2.01180 |
| y | -10.64684 | 10.17681 | -0.47003 |
| z | 5.31708 | -8.11499 | -2.79791 |
| μ [Debye] | 8.84040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70353464 | Eh |
| Final Single Point Energy | -2187.72670053 | |
| CPCM Dielectric | -0.04548079 | Eh |
| Nuclear Repulsion | 3161.28589451 | Eh |
| Dispersion correction | -0.023165892 | Eh |
Report data
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