GENERAL INFO
| Title: | cloransulam-methyl_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430548 |
| 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 | 1.720955 |
| S2 | N10 | 1.652601 |
| S2 | O5 | 1.443943 |
| S2 | C14 | 1.777026 |
| S2 | O6 | 1.442961 |
| F3 | C23 | 1.323326 |
| O4 | C18 | 1.294099 |
| O4 | C26 | 1.448547 |
| O7 | C28 | 1.431516 |
| O7 | C25 | 1.318479 |
| O8 | C25 | 1.206699 |
| N9 | N11 | 1.336899 |
| N9 | C18 | 1.361219 |
| N9 | C15 | 1.372869 |
| N10 | C16 | 1.413161 |
| N10 | H29 | 1.015679 |
| N11 | C14 | 1.307335 |
| N12 | C15 | 1.321574 |
| N12 | C14 | 1.336198 |
| N13 | C18 | 1.292379 |
| N13 | C23 | 1.331598 |
| C15 | C20 | 1.402477 |
| C16 | C17 | 1.402868 |
| C16 | C19 | 1.394209 |
| C17 | C21 | 1.388815 |
| C17 | C25 | 1.491774 |
| C19 | C22 | 1.386988 |
| C20 | H30 | 1.079373 |
| C20 | C23 | 1.360171 |
| C21 | C24 | 1.384371 |
| C21 | H31 | 1.081620 |
| C22 | H32 | 1.081485 |
| C22 | C24 | 1.383089 |
| C24 | H33 | 1.081457 |
| C26 | H34 | 1.089705 |
| C26 | C27 | 1.507473 |
| C26 | H35 | 1.087558 |
| C27 | H36 | 1.090560 |
| C27 | H38 | 1.089742 |
| C27 | H37 | 1.090142 |
| C28 | H39 | 1.086200 |
| C28 | H40 | 1.089733 |
| C28 | H41 | 1.089369 |
Solvation input
| CPCM Dielectric | -0.04205619Eh |
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 | -2187.69963304 | Eh |
| Nuclear Repulsion | 3299.97518840 | Eh |
| Electronic Energy | -5487.67482144 | Eh |
| One Electron Energy | -9569.81038390 | Eh |
| Two Electron Energy | 4082.13556246 | Eh |
| Potential Energy | -4368.73159762 | Eh |
| Kinetic Energy | 2181.03196459 | Eh |
| Virial Ratio | 2.00305712 | |
| Dispersion correction | -0.027717143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.66804 | 9.25809 | -1.40995 |
| y | -10.71858 | 8.49649 | -2.22209 |
| z | -18.87222 | 15.96245 | -2.90977 |
| μ [Debye] | 9.97227 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.69963304 | Eh |
| Final Single Point Energy | -2187.72735018 | |
| CPCM Dielectric | -0.04205619 | Eh |
| Nuclear Repulsion | 3299.9751884 | Eh |
| Dispersion correction | -0.027717143 | Eh |
Report data
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