GENERAL INFO
| Title: | cloransulam-methyl_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430511 |
| 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 | 1.722206 |
| S2 | C14 | 1.771938 |
| S2 | O5 | 1.445081 |
| S2 | O6 | 1.445724 |
| S2 | N10 | 1.651730 |
| F3 | C23 | 1.322204 |
| O4 | C18 | 1.295055 |
| O4 | C26 | 1.450013 |
| O7 | C25 | 1.316660 |
| O7 | C28 | 1.431635 |
| O8 | C25 | 1.210605 |
| N9 | C18 | 1.363201 |
| N9 | C15 | 1.371540 |
| N9 | N11 | 1.338197 |
| N10 | C16 | 1.413355 |
| N10 | H29 | 1.017444 |
| N11 | C14 | 1.303193 |
| N12 | C14 | 1.333677 |
| N12 | C15 | 1.319435 |
| N13 | C18 | 1.293008 |
| N13 | C23 | 1.331775 |
| C15 | C20 | 1.400973 |
| C16 | C19 | 1.393360 |
| C16 | C17 | 1.403775 |
| C17 | C25 | 1.489776 |
| C17 | C21 | 1.390933 |
| C19 | C22 | 1.386034 |
| C20 | C23 | 1.359022 |
| C20 | H30 | 1.078935 |
| C21 | H31 | 1.080392 |
| C21 | C24 | 1.384681 |
| C22 | H32 | 1.081305 |
| C22 | C24 | 1.382706 |
| C24 | H33 | 1.081009 |
| C26 | H34 | 1.086959 |
| C26 | H35 | 1.088936 |
| C26 | C27 | 1.507042 |
| C27 | H36 | 1.090120 |
| C27 | H38 | 1.089247 |
| C27 | H37 | 1.088802 |
| C28 | H40 | 1.089072 |
| C28 | H41 | 1.088927 |
| C28 | H39 | 1.084938 |
Solvation input
| CPCM Dielectric | -0.05531252Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70432324 | Eh |
| Nuclear Repulsion | 3209.85675271 | Eh |
| Electronic Energy | -5397.56107595 | Eh |
| One Electron Energy | -9389.57817106 | Eh |
| Two Electron Energy | 3992.01709511 | Eh |
| Potential Energy | -4368.75893636 | Eh |
| Kinetic Energy | 2181.05461312 | Eh |
| Virial Ratio | 2.00304885 | |
| Dispersion correction | -0.025323827 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.47945 | 19.29471 | -2.18474 |
| y | -0.95813 | -1.16748 | -2.12562 |
| z | -14.80201 | 11.04606 | -3.75595 |
| μ [Debye] | 12.29519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70432324 | Eh |
| Final Single Point Energy | -2187.72964707 | |
| CPCM Dielectric | -0.05531252 | Eh |
| Nuclear Repulsion | 3209.85675271 | Eh |
| Dispersion correction | -0.025323827 | Eh |
Report data
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