GENERAL INFO
| Title: | cloransulam-methyl_CONF313_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430521 |
| 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 | 1.726362 |
| S2 | O6 | 1.447537 |
| S2 | N10 | 1.648772 |
| S2 | C14 | 1.768404 |
| S2 | O5 | 1.445309 |
| F3 | C23 | 1.321700 |
| O4 | C26 | 1.449421 |
| O4 | C18 | 1.293932 |
| O7 | C28 | 1.430881 |
| O7 | C25 | 1.318896 |
| O8 | C25 | 1.205804 |
| N9 | C15 | 1.370926 |
| N9 | C18 | 1.363243 |
| N9 | N11 | 1.337567 |
| N10 | C16 | 1.409837 |
| N10 | H29 | 1.016808 |
| N11 | C14 | 1.303013 |
| N12 | C15 | 1.317927 |
| N12 | C14 | 1.332218 |
| N13 | C23 | 1.333084 |
| N13 | C18 | 1.292836 |
| C15 | C20 | 1.400958 |
| C16 | C17 | 1.395258 |
| C16 | C19 | 1.394128 |
| C17 | C25 | 1.491385 |
| C17 | C21 | 1.388990 |
| C19 | C22 | 1.383605 |
| C20 | C23 | 1.358604 |
| C20 | H30 | 1.078899 |
| C21 | H31 | 1.081020 |
| C21 | C24 | 1.384933 |
| C22 | C24 | 1.384038 |
| C22 | H32 | 1.081048 |
| C24 | H33 | 1.080497 |
| C26 | C27 | 1.503691 |
| C26 | H35 | 1.089828 |
| C26 | H34 | 1.089868 |
| C27 | H38 | 1.089305 |
| C27 | H36 | 1.089467 |
| C27 | H37 | 1.089239 |
| C28 | H40 | 1.089301 |
| C28 | H41 | 1.089593 |
| C28 | H39 | 1.085357 |
Solvation input
| CPCM Dielectric | -0.05618826Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70447394 | Eh |
| Nuclear Repulsion | 3159.35157899 | Eh |
| Electronic Energy | -5347.05605293 | Eh |
| One Electron Energy | -9289.23142564 | Eh |
| Two Electron Energy | 3942.17537271 | Eh |
| Potential Energy | -4368.79184381 | Eh |
| Kinetic Energy | 2181.08736987 | Eh |
| Virial Ratio | 2.00303386 | |
| Dispersion correction | -0.023063364 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.65439 | -0.59196 | -1.24635 |
| y | -5.05912 | 7.06628 | 2.00716 |
| z | 5.69886 | -8.33717 | -2.63831 |
| μ [Debye] | 9.00197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70447394 | Eh |
| Final Single Point Energy | -2187.7275373 | |
| CPCM Dielectric | -0.05618826 | Eh |
| Nuclear Repulsion | 3159.35157899 | Eh |
| Dispersion correction | -0.023063364 | Eh |
Report data
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