GENERAL INFO
| Title: | cloransulam-methyl_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430518 |
| 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 | 1.722062 |
| S2 | C14 | 1.772575 |
| S2 | O5 | 1.444609 |
| S2 | O6 | 1.445991 |
| S2 | N10 | 1.654477 |
| F3 | C23 | 1.322670 |
| O4 | C18 | 1.295268 |
| O4 | C26 | 1.450258 |
| O7 | C25 | 1.317556 |
| O7 | C28 | 1.431556 |
| O8 | C25 | 1.210883 |
| N9 | C18 | 1.363510 |
| N9 | C15 | 1.371847 |
| N9 | N11 | 1.339591 |
| N10 | C16 | 1.414809 |
| N10 | H29 | 1.017729 |
| N11 | C14 | 1.303258 |
| N12 | C14 | 1.334463 |
| N12 | C15 | 1.318974 |
| N13 | C18 | 1.293416 |
| N13 | C23 | 1.332033 |
| C15 | C20 | 1.400393 |
| C16 | C17 | 1.405245 |
| C16 | C19 | 1.393168 |
| C17 | C25 | 1.489570 |
| C17 | C21 | 1.390446 |
| C19 | C22 | 1.386724 |
| C20 | H30 | 1.079059 |
| C20 | C23 | 1.359052 |
| C21 | C24 | 1.384176 |
| C21 | H31 | 1.080247 |
| C22 | H32 | 1.081182 |
| C22 | C24 | 1.382124 |
| C24 | H33 | 1.080920 |
| C26 | H35 | 1.087011 |
| C26 | H34 | 1.088865 |
| C26 | C27 | 1.507395 |
| C27 | H38 | 1.089222 |
| C27 | H36 | 1.090100 |
| C27 | H37 | 1.089428 |
| C28 | H41 | 1.089758 |
| C28 | H39 | 1.089188 |
| C28 | H40 | 1.085442 |
Solvation input
| CPCM Dielectric | -0.05481713Eh |
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 | -2187.70376158 | Eh |
| Nuclear Repulsion | 3241.50916292 | Eh |
| Electronic Energy | -5429.21292450 | Eh |
| One Electron Energy | -9452.59284459 | Eh |
| Two Electron Energy | 4023.37992009 | Eh |
| Potential Energy | -4368.74537236 | Eh |
| Kinetic Energy | 2181.04161077 | Eh |
| Virial Ratio | 2.00305457 | |
| Dispersion correction | -0.026366957 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.53938 | 19.02001 | -2.51937 |
| y | 1.41737 | -3.49066 | -2.07329 |
| z | -19.58664 | 15.62327 | -3.96337 |
| μ [Debye] | 13.04863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70376158 | Eh |
| Final Single Point Energy | -2187.73012854 | |
| CPCM Dielectric | -0.05481713 | Eh |
| Nuclear Repulsion | 3241.50916292 | Eh |
| Dispersion correction | -0.026366957 | Eh |
Report data
This HTML file
