GENERAL INFO
| Title: | cloransulam-methyl_CONF178_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430592 |
| 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 | 1.728836 |
| S2 | O5 | 1.445411 |
| S2 | N10 | 1.649288 |
| S2 | C14 | 1.772466 |
| S2 | O6 | 1.443422 |
| F3 | C23 | 1.322595 |
| O4 | C18 | 1.294510 |
| O4 | C26 | 1.448933 |
| O7 | C28 | 1.428127 |
| O7 | C25 | 1.315819 |
| O8 | C25 | 1.205142 |
| N9 | C18 | 1.362070 |
| N9 | C15 | 1.374649 |
| N9 | N11 | 1.339342 |
| N10 | H29 | 1.016374 |
| N10 | C16 | 1.408919 |
| N11 | C14 | 1.305053 |
| N12 | C15 | 1.319018 |
| N12 | C14 | 1.335231 |
| N13 | C23 | 1.331200 |
| N13 | C18 | 1.292401 |
| C15 | C20 | 1.402507 |
| C16 | C19 | 1.395559 |
| C16 | C17 | 1.397333 |
| C17 | C25 | 1.493676 |
| C17 | C21 | 1.390029 |
| C19 | C22 | 1.383083 |
| C20 | H30 | 1.079254 |
| C20 | C23 | 1.359525 |
| C21 | H31 | 1.081401 |
| C21 | C24 | 1.383655 |
| C22 | H32 | 1.081511 |
| C22 | C24 | 1.384158 |
| C24 | H33 | 1.081150 |
| C26 | H35 | 1.087144 |
| C26 | C27 | 1.506964 |
| C26 | H34 | 1.089558 |
| C27 | H36 | 1.089145 |
| C27 | H38 | 1.089794 |
| C27 | H37 | 1.090486 |
| C28 | H39 | 1.086433 |
| C28 | H41 | 1.090239 |
| C28 | H40 | 1.090033 |
Solvation input
| CPCM Dielectric | -0.04526014Eh |
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 | -2187.70189998 | Eh |
| Nuclear Repulsion | 3182.94761493 | Eh |
| Electronic Energy | -5370.64951492 | Eh |
| One Electron Energy | -9335.89634749 | Eh |
| Two Electron Energy | 3965.24683257 | Eh |
| Potential Energy | -4368.75411092 | Eh |
| Kinetic Energy | 2181.05221093 | Eh |
| Virial Ratio | 2.00304884 | |
| Dispersion correction | -0.023868195 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.79075 | -1.97234 | -1.18159 |
| y | 0.93438 | 2.51180 | 3.44619 |
| z | 7.76694 | -7.33170 | 0.43524 |
| μ [Debye] | 9.32594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70189998 | Eh |
| Final Single Point Energy | -2187.72576818 | |
| CPCM Dielectric | -0.04526014 | Eh |
| Nuclear Repulsion | 3182.94761493 | Eh |
| Dispersion correction | -0.023868195 | Eh |
Report data
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