GENERAL INFO
| Title: | cloransulam-methyl_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430555 |
| 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 | 1.721686 |
| S2 | O5 | 1.443597 |
| S2 | O6 | 1.443980 |
| S2 | C14 | 1.775364 |
| S2 | N10 | 1.651566 |
| F3 | C23 | 1.323090 |
| O4 | C18 | 1.294516 |
| O4 | C26 | 1.449329 |
| O7 | C25 | 1.317851 |
| O7 | C28 | 1.429389 |
| O8 | C25 | 1.208772 |
| N9 | C18 | 1.362012 |
| N9 | C15 | 1.374808 |
| N9 | N11 | 1.338933 |
| N10 | C16 | 1.412231 |
| N10 | H29 | 1.016698 |
| N11 | C14 | 1.305152 |
| N12 | C14 | 1.336622 |
| N12 | C15 | 1.320521 |
| N13 | C18 | 1.292778 |
| N13 | C23 | 1.330830 |
| C15 | C20 | 1.402882 |
| C16 | C19 | 1.393900 |
| C16 | C17 | 1.404195 |
| C17 | C25 | 1.490485 |
| C17 | C21 | 1.391122 |
| C19 | C22 | 1.386028 |
| C20 | C23 | 1.359901 |
| C20 | H30 | 1.079342 |
| C21 | C24 | 1.384554 |
| C21 | H31 | 1.080621 |
| C22 | C24 | 1.382530 |
| C22 | H32 | 1.081514 |
| C24 | H33 | 1.081363 |
| C26 | H35 | 1.087396 |
| C26 | H34 | 1.089929 |
| C26 | C27 | 1.507886 |
| C27 | H37 | 1.089441 |
| C27 | H38 | 1.090625 |
| C27 | H36 | 1.089876 |
| C28 | H39 | 1.090198 |
| C28 | H40 | 1.089024 |
| C28 | H41 | 1.085916 |
Solvation input
| CPCM Dielectric | -0.04640452Eh |
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 | -2187.70249386 | Eh |
| Nuclear Repulsion | 3226.23734054 | Eh |
| Electronic Energy | -5413.93983439 | Eh |
| One Electron Energy | -9422.16436655 | Eh |
| Two Electron Energy | 4008.22453216 | Eh |
| Potential Energy | -4368.72376381 | Eh |
| Kinetic Energy | 2181.02126996 | Eh |
| Virial Ratio | 2.00306335 | |
| Dispersion correction | -0.025888836 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.09461 | 17.86347 | -2.23114 |
| y | -1.28806 | -0.77478 | -2.06284 |
| z | -20.84174 | 17.18118 | -3.66056 |
| μ [Debye] | 12.09238 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70249386 | Eh |
| Final Single Point Energy | -2187.72838269 | |
| CPCM Dielectric | -0.04640452 | Eh |
| Nuclear Repulsion | 3226.23734054 | Eh |
| Dispersion correction | -0.025888836 | Eh |
Report data
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