GENERAL INFO
| Title: | cloransulam-methyl_CONF174_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430594 |
| 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 | 1.728391 |
| S2 | O5 | 1.443968 |
| S2 | N10 | 1.641766 |
| S2 | O6 | 1.446203 |
| S2 | C14 | 1.774151 |
| F3 | C23 | 1.323635 |
| O4 | C26 | 1.448842 |
| O4 | C18 | 1.294811 |
| O7 | C25 | 1.316015 |
| O7 | C28 | 1.428100 |
| O8 | C25 | 1.205616 |
| N9 | C15 | 1.374625 |
| N9 | C18 | 1.362103 |
| N9 | N11 | 1.339193 |
| N10 | H29 | 1.015743 |
| N10 | C16 | 1.406994 |
| N11 | C14 | 1.304664 |
| N12 | C15 | 1.318998 |
| N12 | C14 | 1.335867 |
| N13 | C18 | 1.292491 |
| N13 | C23 | 1.331803 |
| C15 | C20 | 1.403503 |
| C16 | C19 | 1.395512 |
| C16 | C17 | 1.398229 |
| C17 | C25 | 1.494161 |
| C17 | C21 | 1.390436 |
| C19 | C22 | 1.383351 |
| C20 | H30 | 1.079368 |
| C20 | C23 | 1.359613 |
| C21 | H31 | 1.081505 |
| C21 | C24 | 1.383960 |
| C22 | C24 | 1.384237 |
| C22 | H32 | 1.081471 |
| C24 | H33 | 1.081229 |
| C26 | H35 | 1.089935 |
| C26 | H34 | 1.087368 |
| C26 | C27 | 1.507170 |
| C27 | H38 | 1.089104 |
| C27 | H37 | 1.090607 |
| C27 | H36 | 1.089763 |
| C28 | H41 | 1.090058 |
| C28 | H40 | 1.090095 |
| C28 | H39 | 1.086431 |
Solvation input
| CPCM Dielectric | -0.04509012Eh |
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 | -2187.70242441 | Eh |
| Nuclear Repulsion | 3163.48173214 | Eh |
| Electronic Energy | -5351.18415655 | Eh |
| One Electron Energy | -9297.08865979 | Eh |
| Two Electron Energy | 3945.90450324 | Eh |
| Potential Energy | -4368.73612955 | Eh |
| Kinetic Energy | 2181.03370514 | Eh |
| Virial Ratio | 2.00305760 | |
| Dispersion correction | -0.023411087 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.72685 | -0.35326 | -2.08011 |
| y | -7.65917 | 7.10504 | -0.55414 |
| z | 1.51040 | -4.26846 | -2.75806 |
| μ [Debye] | 8.89296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70242441 | Eh |
| Final Single Point Energy | -2187.7258355 | |
| CPCM Dielectric | -0.04509012 | Eh |
| Nuclear Repulsion | 3163.48173214 | Eh |
| Dispersion correction | -0.023411087 | Eh |
Report data
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