GENERAL INFO
| Title: | cloransulam-methyl_CONF281_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430569 |
| 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 | 1.728158 |
| S2 | N10 | 1.652670 |
| S2 | O5 | 1.442016 |
| S2 | O6 | 1.445514 |
| S2 | C14 | 1.773883 |
| F3 | C23 | 1.323323 |
| O4 | C18 | 1.294303 |
| O4 | C26 | 1.447363 |
| O7 | C25 | 1.320074 |
| O7 | C28 | 1.428601 |
| O8 | C25 | 1.203162 |
| N9 | C18 | 1.361038 |
| N9 | C15 | 1.373580 |
| N9 | N11 | 1.335791 |
| N10 | C16 | 1.409194 |
| N10 | H29 | 1.016148 |
| N11 | C14 | 1.306493 |
| N12 | C14 | 1.334336 |
| N12 | C15 | 1.320248 |
| N13 | C18 | 1.292120 |
| N13 | C23 | 1.332813 |
| C15 | C20 | 1.403573 |
| C16 | C17 | 1.396506 |
| C16 | C19 | 1.395062 |
| C17 | C25 | 1.493250 |
| C17 | C21 | 1.390382 |
| C19 | C22 | 1.383096 |
| C20 | C23 | 1.359870 |
| C20 | H30 | 1.079265 |
| C21 | H31 | 1.081292 |
| C21 | C24 | 1.384693 |
| C22 | C24 | 1.384280 |
| C22 | H32 | 1.081474 |
| C24 | H33 | 1.081460 |
| C26 | C27 | 1.504300 |
| C26 | H35 | 1.090698 |
| C26 | H34 | 1.090646 |
| C27 | H38 | 1.090419 |
| C27 | H36 | 1.089875 |
| C27 | H37 | 1.089914 |
| C28 | H39 | 1.089899 |
| C28 | H41 | 1.090072 |
| C28 | H40 | 1.086500 |
Solvation input
| CPCM Dielectric | -0.04730037Eh |
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 | -2187.70135465 | Eh |
| Nuclear Repulsion | 3241.12355294 | Eh |
| Electronic Energy | -5428.82490760 | Eh |
| One Electron Energy | -9452.11082742 | Eh |
| Two Electron Energy | 4023.28591982 | Eh |
| Potential Energy | -4368.75131523 | Eh |
| Kinetic Energy | 2181.04996057 | Eh |
| Virial Ratio | 2.00304963 | |
| Dispersion correction | -0.025098941 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.38210 | -3.00601 | -2.62391 |
| y | -28.37354 | 26.45040 | -1.92314 |
| z | 7.34596 | -3.99449 | 3.35147 |
| μ [Debye] | 11.87205 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70135465 | Eh |
| Final Single Point Energy | -2187.7264536 | |
| CPCM Dielectric | -0.04730037 | Eh |
| Nuclear Repulsion | 3241.12355294 | Eh |
| Dispersion correction | -0.025098941 | Eh |
Report data
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