GENERAL INFO
| Title: | cloransulam-methyl_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430543 |
| 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 | 1.721757 |
| S2 | C14 | 1.774636 |
| S2 | O6 | 1.443341 |
| S2 | O5 | 1.443778 |
| S2 | N10 | 1.650392 |
| F3 | C23 | 1.323134 |
| O4 | C26 | 1.449546 |
| O4 | C18 | 1.293889 |
| O7 | C25 | 1.318309 |
| O7 | C28 | 1.429482 |
| O8 | C25 | 1.208601 |
| N9 | C15 | 1.374536 |
| N9 | C18 | 1.361924 |
| N9 | N11 | 1.339642 |
| N10 | C16 | 1.412055 |
| N10 | H29 | 1.016521 |
| N11 | C14 | 1.304841 |
| N12 | C14 | 1.336863 |
| N12 | C15 | 1.319757 |
| N13 | C18 | 1.292790 |
| N13 | C23 | 1.331696 |
| C15 | C20 | 1.403083 |
| C16 | C17 | 1.404374 |
| C16 | C19 | 1.394081 |
| C17 | C25 | 1.490420 |
| C17 | C21 | 1.391372 |
| C19 | C22 | 1.386214 |
| C20 | H30 | 1.079377 |
| C20 | C23 | 1.359614 |
| C21 | H31 | 1.080509 |
| C21 | C24 | 1.384393 |
| C22 | H32 | 1.081490 |
| C22 | C24 | 1.382569 |
| C24 | H33 | 1.081367 |
| C26 | H34 | 1.090836 |
| C26 | H35 | 1.090761 |
| C26 | C27 | 1.503929 |
| C27 | H36 | 1.090019 |
| C27 | H37 | 1.090128 |
| C27 | H38 | 1.089880 |
| C28 | H39 | 1.091389 |
| C28 | H41 | 1.090556 |
| C28 | H40 | 1.087292 |
Solvation input
| CPCM Dielectric | -0.04593161Eh |
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 | -2187.70401570 | Eh |
| Nuclear Repulsion | 3210.91527419 | Eh |
| Electronic Energy | -5398.61928989 | Eh |
| One Electron Energy | -9391.66298490 | Eh |
| Two Electron Energy | 3993.04369501 | Eh |
| Potential Energy | -4368.72215393 | Eh |
| Kinetic Energy | 2181.01813823 | Eh |
| Virial Ratio | 2.00306548 | |
| Dispersion correction | -0.025181997 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.51893 | 18.50259 | -2.01634 |
| y | -15.53650 | 13.43920 | -2.09730 |
| z | -6.51131 | 3.00193 | -3.50938 |
| μ [Debye] | 11.58682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7040157 | Eh |
| Final Single Point Energy | -2187.7291977 | |
| CPCM Dielectric | -0.04593161 | Eh |
| Nuclear Repulsion | 3210.91527419 | Eh |
| Dispersion correction | -0.025181997 | Eh |
Report data
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