GENERAL INFO
| Title: | cloransulam-methyl_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430549 |
| 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 | 1.721844 |
| S2 | O6 | 1.443798 |
| S2 | O5 | 1.443306 |
| S2 | C14 | 1.776219 |
| S2 | N10 | 1.653567 |
| F3 | C23 | 1.323467 |
| O4 | C18 | 1.294331 |
| O4 | C26 | 1.448816 |
| O7 | C25 | 1.319163 |
| O7 | C28 | 1.431110 |
| O8 | C25 | 1.208715 |
| N9 | C18 | 1.361203 |
| N9 | C15 | 1.373974 |
| N9 | N11 | 1.338306 |
| N10 | H29 | 1.016532 |
| N10 | C16 | 1.412427 |
| N11 | C14 | 1.307462 |
| N12 | C14 | 1.334157 |
| N12 | C15 | 1.320887 |
| N13 | C18 | 1.292829 |
| N13 | C23 | 1.331717 |
| C15 | C20 | 1.403471 |
| C16 | C17 | 1.404735 |
| C16 | C19 | 1.394433 |
| C17 | C25 | 1.489754 |
| C17 | C21 | 1.390936 |
| C19 | C22 | 1.386274 |
| C20 | H30 | 1.079421 |
| C20 | C23 | 1.360749 |
| C21 | C24 | 1.384065 |
| C21 | H31 | 1.080530 |
| C22 | H32 | 1.081446 |
| C22 | C24 | 1.382598 |
| C24 | H33 | 1.081382 |
| C26 | H35 | 1.087627 |
| C26 | H34 | 1.089894 |
| C26 | C27 | 1.507712 |
| C27 | H37 | 1.090154 |
| C27 | H36 | 1.090658 |
| C27 | H38 | 1.089483 |
| C28 | H40 | 1.090083 |
| C28 | H41 | 1.090093 |
| C28 | H39 | 1.086101 |
Solvation input
| CPCM Dielectric | -0.04663390Eh |
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 | -2187.70203930 | Eh |
| Nuclear Repulsion | 3282.69471701 | Eh |
| Electronic Energy | -5470.39675631 | Eh |
| One Electron Energy | -9534.68376201 | Eh |
| Two Electron Energy | 4064.28700570 | Eh |
| Potential Energy | -4368.72072837 | Eh |
| Kinetic Energy | 2181.01868907 | Eh |
| Virial Ratio | 2.00306433 | |
| Dispersion correction | -0.027661814 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.64770 | 12.14322 | -2.50448 |
| y | -16.15168 | 13.22961 | -2.92207 |
| z | -22.47622 | 18.55735 | -3.91887 |
| μ [Debye] | 13.96102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7020393 | Eh |
| Final Single Point Energy | -2187.72970111 | |
| CPCM Dielectric | -0.0466339 | Eh |
| Nuclear Repulsion | 3282.69471701 | Eh |
| Dispersion correction | -0.027661814 | Eh |
Report data
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