GENERAL INFO
| Title: | cloransulam-methyl_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430586 |
| 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 | 1.721068 |
| S2 | C14 | 1.776239 |
| S2 | O5 | 1.443232 |
| S2 | N10 | 1.654853 |
| S2 | O6 | 1.443797 |
| F3 | C23 | 1.323075 |
| O4 | C18 | 1.294389 |
| O4 | C26 | 1.447195 |
| O7 | C25 | 1.319202 |
| O7 | C28 | 1.430228 |
| O8 | C25 | 1.209136 |
| N9 | C18 | 1.361149 |
| N9 | C15 | 1.374036 |
| N9 | N11 | 1.338102 |
| N10 | C16 | 1.412058 |
| N10 | H29 | 1.017147 |
| N11 | C14 | 1.307475 |
| N12 | C14 | 1.333777 |
| N12 | C15 | 1.320412 |
| N13 | C23 | 1.331987 |
| N13 | C18 | 1.292702 |
| C15 | C20 | 1.402929 |
| C16 | C19 | 1.394243 |
| C16 | C17 | 1.405053 |
| C17 | C21 | 1.391195 |
| C17 | C25 | 1.489352 |
| C19 | C22 | 1.385997 |
| C20 | C23 | 1.360235 |
| C20 | H30 | 1.079399 |
| C21 | C24 | 1.383984 |
| C21 | H31 | 1.080490 |
| C22 | H32 | 1.081561 |
| C22 | C24 | 1.382497 |
| C24 | H33 | 1.081438 |
| C26 | H34 | 1.090028 |
| C26 | H35 | 1.087644 |
| C26 | C27 | 1.507861 |
| C27 | H37 | 1.089347 |
| C27 | H38 | 1.090551 |
| C27 | H36 | 1.090180 |
| C28 | H39 | 1.090115 |
| C28 | H41 | 1.090173 |
| C28 | H40 | 1.085744 |
Solvation input
| CPCM Dielectric | -0.04658162Eh |
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 | -2187.70236341 | Eh |
| Nuclear Repulsion | 3280.69961802 | Eh |
| Electronic Energy | -5468.40198143 | Eh |
| One Electron Energy | -9530.70564009 | Eh |
| Two Electron Energy | 4062.30365866 | Eh |
| Potential Energy | -4368.73596076 | Eh |
| Kinetic Energy | 2181.03359735 | Eh |
| Virial Ratio | 2.00305762 | |
| Dispersion correction | -0.027493164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.35007 | 11.91590 | -2.43417 |
| y | -22.51676 | 18.53915 | -3.97761 |
| z | -16.64622 | 13.68882 | -2.95740 |
| μ [Debye] | 14.03587 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70236341 | Eh |
| Final Single Point Energy | -2187.72985658 | |
| CPCM Dielectric | -0.04658162 | Eh |
| Nuclear Repulsion | 3280.69961802 | Eh |
| Dispersion correction | -0.027493164 | Eh |
Report data
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