GENERAL INFO
| Title: | cloransulam-methyl_CONF221_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430579 |
| 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 | 1.728325 |
| S2 | O5 | 1.445851 |
| S2 | N10 | 1.646476 |
| S2 | C14 | 1.772936 |
| S2 | O6 | 1.443928 |
| F3 | C23 | 1.322740 |
| O4 | C26 | 1.449278 |
| O4 | C18 | 1.294759 |
| O7 | C28 | 1.428444 |
| O7 | C25 | 1.319829 |
| O8 | C25 | 1.203586 |
| N9 | C18 | 1.362360 |
| N9 | N11 | 1.339553 |
| N9 | C15 | 1.374568 |
| N10 | C16 | 1.408739 |
| N10 | H29 | 1.015854 |
| N11 | C14 | 1.304665 |
| N12 | C15 | 1.318600 |
| N12 | C14 | 1.335626 |
| N13 | C23 | 1.331606 |
| N13 | C18 | 1.292738 |
| C15 | C20 | 1.402961 |
| C16 | C19 | 1.394738 |
| C16 | C17 | 1.396716 |
| C17 | C21 | 1.389978 |
| C17 | C25 | 1.493939 |
| C19 | C22 | 1.384237 |
| C20 | H30 | 1.079427 |
| C20 | C23 | 1.359287 |
| C21 | C24 | 1.384812 |
| C21 | H31 | 1.081428 |
| C22 | C24 | 1.384146 |
| C22 | H32 | 1.081349 |
| C24 | H33 | 1.081493 |
| C26 | C27 | 1.507650 |
| C26 | H35 | 1.087553 |
| C26 | H34 | 1.089875 |
| C27 | H38 | 1.090072 |
| C27 | H37 | 1.090630 |
| C27 | H36 | 1.089743 |
| C28 | H39 | 1.090328 |
| C28 | H40 | 1.086502 |
| C28 | H41 | 1.090281 |
Solvation input
| CPCM Dielectric | -0.04624342Eh |
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 | -2187.70251936 | Eh |
| Nuclear Repulsion | 3160.17362218 | Eh |
| Electronic Energy | -5347.87614154 | Eh |
| One Electron Energy | -9290.80695661 | Eh |
| Two Electron Energy | 3942.93081507 | Eh |
| Potential Energy | -4368.72653504 | Eh |
| Kinetic Energy | 2181.02401568 | Eh |
| Virial Ratio | 2.00306210 | |
| Dispersion correction | -0.023225036 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.67052 | -1.87328 | -1.20275 |
| y | -0.44891 | 2.96307 | 2.51415 |
| z | 1.82796 | -3.85283 | -2.02487 |
| μ [Debye] | 8.75637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70251936 | Eh |
| Final Single Point Energy | -2187.7257444 | |
| CPCM Dielectric | -0.04624342 | Eh |
| Nuclear Repulsion | 3160.17362218 | Eh |
| Dispersion correction | -0.023225036 | Eh |
Report data
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