GENERAL INFO
| Title: | cloransulam-methyl_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430582 |
| 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 | 1.720922 |
| S2 | C14 | 1.775950 |
| S2 | O5 | 1.443872 |
| S2 | N10 | 1.654983 |
| S2 | O6 | 1.443933 |
| F3 | C23 | 1.323183 |
| O4 | C18 | 1.294618 |
| O4 | C26 | 1.448168 |
| O7 | C25 | 1.318482 |
| O7 | C28 | 1.430311 |
| O8 | C25 | 1.209382 |
| N9 | C18 | 1.360978 |
| N9 | C15 | 1.373663 |
| N9 | N11 | 1.338580 |
| N10 | C16 | 1.412018 |
| N10 | H29 | 1.016899 |
| N11 | C14 | 1.307585 |
| N12 | C14 | 1.333477 |
| N12 | C15 | 1.320794 |
| N13 | C23 | 1.331647 |
| N13 | C18 | 1.292809 |
| C15 | C20 | 1.402748 |
| C16 | C19 | 1.394333 |
| C16 | C17 | 1.405207 |
| C17 | C21 | 1.391251 |
| C17 | C25 | 1.489922 |
| C19 | C22 | 1.385820 |
| C20 | C23 | 1.360226 |
| C20 | H30 | 1.079321 |
| C21 | C24 | 1.383903 |
| C21 | H31 | 1.080358 |
| C22 | H32 | 1.081538 |
| C22 | C24 | 1.382310 |
| C24 | H33 | 1.081282 |
| C26 | H34 | 1.089896 |
| C26 | H35 | 1.087464 |
| C26 | C27 | 1.507463 |
| C27 | H38 | 1.089175 |
| C27 | H36 | 1.090558 |
| C27 | H37 | 1.090093 |
| C28 | H40 | 1.089988 |
| C28 | H39 | 1.090221 |
| C28 | H41 | 1.085661 |
Solvation input
| CPCM Dielectric | -0.04661098Eh |
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 | -2187.70228799 | Eh |
| Nuclear Repulsion | 3279.58435324 | Eh |
| Electronic Energy | -5467.28664123 | Eh |
| One Electron Energy | -9528.49405354 | Eh |
| Two Electron Energy | 4061.20741231 | Eh |
| Potential Energy | -4368.73665678 | Eh |
| Kinetic Energy | 2181.03436879 | Eh |
| Virial Ratio | 2.00305723 | |
| Dispersion correction | -0.027420022 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.35300 | 11.91777 | -2.43523 |
| y | -22.91310 | 18.87970 | -4.03340 |
| z | -16.34622 | 13.41373 | -2.93250 |
| μ [Debye] | 14.10600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70228799 | Eh |
| Final Single Point Energy | -2187.72970801 | |
| CPCM Dielectric | -0.04661098 | Eh |
| Nuclear Repulsion | 3279.58435324 | Eh |
| Dispersion correction | -0.027420022 | Eh |
Report data
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