GENERAL INFO
| Title: | cloransulam-methyl_CONF200_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430535 |
| 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 | 1.729138 |
| S2 | N10 | 1.655341 |
| S2 | O5 | 1.443668 |
| S2 | O6 | 1.447212 |
| S2 | C14 | 1.771544 |
| F3 | C23 | 1.322606 |
| O4 | C18 | 1.293935 |
| O4 | C26 | 1.448002 |
| O7 | C25 | 1.315842 |
| O7 | C28 | 1.430422 |
| O8 | C25 | 1.207722 |
| N9 | C18 | 1.362482 |
| N9 | C15 | 1.370365 |
| N9 | N11 | 1.334250 |
| N10 | C16 | 1.411220 |
| N10 | H29 | 1.017141 |
| N11 | C14 | 1.304614 |
| N12 | C14 | 1.331885 |
| N12 | C15 | 1.319839 |
| N13 | C18 | 1.292702 |
| N13 | C23 | 1.333955 |
| C15 | C20 | 1.401953 |
| C16 | C19 | 1.396314 |
| C16 | C17 | 1.397509 |
| C17 | C25 | 1.492223 |
| C17 | C21 | 1.390770 |
| C19 | C22 | 1.382885 |
| C20 | C23 | 1.359302 |
| C20 | H30 | 1.079035 |
| C21 | H31 | 1.081220 |
| C21 | C24 | 1.383667 |
| C22 | C24 | 1.384451 |
| C22 | H32 | 1.081279 |
| C24 | H33 | 1.081017 |
| C26 | C27 | 1.504393 |
| C26 | H35 | 1.090132 |
| C26 | H34 | 1.089853 |
| C27 | H38 | 1.090267 |
| C27 | H36 | 1.089337 |
| C27 | H37 | 1.089601 |
| C28 | H41 | 1.089719 |
| C28 | H39 | 1.089256 |
| C28 | H40 | 1.085815 |
Solvation input
| CPCM Dielectric | -0.05542581Eh |
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 | -2187.70090849 | Eh |
| Nuclear Repulsion | 3262.48223255 | Eh |
| Electronic Energy | -5450.18314103 | Eh |
| One Electron Energy | -9494.56764864 | Eh |
| Two Electron Energy | 4044.38450761 | Eh |
| Potential Energy | -4368.78074871 | Eh |
| Kinetic Energy | 2181.07984022 | Eh |
| Virial Ratio | 2.00303568 | |
| Dispersion correction | -0.025947479 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.24819 | -5.03344 | -1.78525 |
| y | -23.53166 | 23.25877 | -0.27289 |
| z | 6.62389 | -2.91088 | 3.71301 |
| μ [Debye] | 10.49489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70090849 | Eh |
| Final Single Point Energy | -2187.72685597 | |
| CPCM Dielectric | -0.05542581 | Eh |
| Nuclear Repulsion | 3262.48223255 | Eh |
| Dispersion correction | -0.025947479 | Eh |
Report data
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