GENERAL INFO
| Title: | cloransulam-methyl_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430503 |
| 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 | 1.722361 |
| S2 | O5 | 1.444728 |
| S2 | C14 | 1.772629 |
| S2 | O6 | 1.444981 |
| S2 | N10 | 1.653596 |
| F3 | C23 | 1.322573 |
| O4 | C18 | 1.295034 |
| O4 | C26 | 1.449260 |
| O7 | C28 | 1.434263 |
| O7 | C25 | 1.317777 |
| O8 | C25 | 1.208589 |
| N9 | N11 | 1.335711 |
| N9 | C18 | 1.362171 |
| N9 | C15 | 1.370467 |
| N10 | H29 | 1.016611 |
| N10 | C16 | 1.414251 |
| N11 | C14 | 1.305543 |
| N12 | C15 | 1.320883 |
| N12 | C14 | 1.332765 |
| N13 | C18 | 1.293033 |
| N13 | C23 | 1.332701 |
| C15 | C20 | 1.401079 |
| C16 | C17 | 1.403930 |
| C16 | C19 | 1.394526 |
| C17 | C21 | 1.389629 |
| C17 | C25 | 1.491518 |
| C19 | C22 | 1.386656 |
| C20 | C23 | 1.359881 |
| C20 | H30 | 1.079094 |
| C21 | C24 | 1.384192 |
| C21 | H31 | 1.081512 |
| C22 | C24 | 1.382899 |
| C22 | H32 | 1.081261 |
| C24 | H33 | 1.081090 |
| C26 | C27 | 1.507818 |
| C26 | H35 | 1.087261 |
| C26 | H34 | 1.088985 |
| C27 | H37 | 1.090489 |
| C27 | H36 | 1.090322 |
| C27 | H38 | 1.089826 |
| C28 | H39 | 1.085704 |
| C28 | H41 | 1.089255 |
| C28 | H40 | 1.089308 |
Solvation input
| CPCM Dielectric | -0.05115701Eh |
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 | -2187.70112710 | Eh |
| Nuclear Repulsion | 3301.88453647 | Eh |
| Electronic Energy | -5489.58566357 | Eh |
| One Electron Energy | -9573.53975318 | Eh |
| Two Electron Energy | 4083.95408961 | Eh |
| Potential Energy | -4368.74493093 | Eh |
| Kinetic Energy | 2181.04380384 | Eh |
| Virial Ratio | 2.00305236 | |
| Dispersion correction | -0.028061220 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.77547 | 9.18421 | -1.59126 |
| y | -11.38564 | 8.92792 | -2.45772 |
| z | -19.79813 | 16.82471 | -2.97343 |
| μ [Debye] | 10.60687 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7011271 | Eh |
| Final Single Point Energy | -2187.72918832 | |
| CPCM Dielectric | -0.05115701 | Eh |
| Nuclear Repulsion | 3301.88453647 | Eh |
| Dispersion correction | -0.028061220 | Eh |
Report data
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