GENERAL INFO
| Title: | cloransulam-methyl_CONF280_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430570 |
| 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 | 1.727880 |
| S2 | N10 | 1.652128 |
| S2 | O5 | 1.442542 |
| S2 | O6 | 1.445666 |
| S2 | C14 | 1.773624 |
| F3 | C23 | 1.323251 |
| O4 | C18 | 1.294035 |
| O4 | C26 | 1.447753 |
| O7 | C25 | 1.320032 |
| O7 | C28 | 1.428648 |
| O8 | C25 | 1.203363 |
| N9 | C18 | 1.361276 |
| N9 | C15 | 1.373624 |
| N9 | N11 | 1.336662 |
| N10 | C16 | 1.409154 |
| N10 | H29 | 1.016227 |
| N11 | C14 | 1.306514 |
| N12 | C14 | 1.334279 |
| N12 | C15 | 1.320139 |
| N13 | C18 | 1.292237 |
| N13 | C23 | 1.332586 |
| C15 | C20 | 1.403435 |
| C16 | C17 | 1.396507 |
| C16 | C19 | 1.394995 |
| C17 | C25 | 1.493266 |
| C17 | C21 | 1.390200 |
| C19 | C22 | 1.383338 |
| C20 | C23 | 1.359794 |
| C20 | H30 | 1.079276 |
| C21 | H31 | 1.081300 |
| C21 | C24 | 1.384853 |
| C22 | C24 | 1.384214 |
| C22 | H32 | 1.081421 |
| C24 | H33 | 1.081329 |
| C26 | C27 | 1.504398 |
| C26 | H35 | 1.090745 |
| C26 | H34 | 1.090504 |
| C27 | H36 | 1.090293 |
| C27 | H37 | 1.089933 |
| C27 | H38 | 1.089872 |
| C28 | H41 | 1.089849 |
| C28 | H40 | 1.090114 |
| C28 | H39 | 1.086521 |
Solvation input
| CPCM Dielectric | -0.04728637Eh |
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 | -2187.70214210 | Eh |
| Nuclear Repulsion | 3229.43895415 | Eh |
| Electronic Energy | -5417.14109625 | Eh |
| One Electron Energy | -9428.81640067 | Eh |
| Two Electron Energy | 4011.67530441 | Eh |
| Potential Energy | -4368.74447130 | Eh |
| Kinetic Energy | 2181.04232920 | Eh |
| Virial Ratio | 2.00305350 | |
| Dispersion correction | -0.024615288 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.26366 | -2.83172 | -2.56806 |
| y | -28.30996 | 26.41870 | -1.89126 |
| z | 7.25274 | -3.87783 | 3.37490 |
| μ [Debye] | 11.80275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7021421 | Eh |
| Final Single Point Energy | -2187.72675739 | |
| CPCM Dielectric | -0.04728637 | Eh |
| Nuclear Repulsion | 3229.43895415 | Eh |
| Dispersion correction | -0.024615288 | Eh |
Report data
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