GENERAL INFO
| Title: | cloransulam-methyl_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430559 |
| 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 | 1.722035 |
| S2 | O5 | 1.443994 |
| S2 | O6 | 1.443585 |
| S2 | C14 | 1.773318 |
| S2 | N10 | 1.651181 |
| F3 | C23 | 1.323168 |
| O4 | C26 | 1.449184 |
| O4 | C18 | 1.294215 |
| O7 | C25 | 1.317994 |
| O7 | C28 | 1.429932 |
| O8 | C25 | 1.209187 |
| N9 | C15 | 1.374477 |
| N9 | N11 | 1.340211 |
| N9 | C18 | 1.361936 |
| N10 | C16 | 1.412241 |
| N10 | H29 | 1.016678 |
| N11 | C14 | 1.304489 |
| N12 | C14 | 1.337165 |
| N12 | C15 | 1.319513 |
| N13 | C23 | 1.331335 |
| N13 | C18 | 1.293005 |
| C15 | C20 | 1.402281 |
| C16 | C17 | 1.404635 |
| C16 | C19 | 1.393729 |
| C17 | C25 | 1.490548 |
| C17 | C21 | 1.390828 |
| C19 | C22 | 1.386447 |
| C20 | H30 | 1.079156 |
| C20 | C23 | 1.359765 |
| C21 | H31 | 1.080670 |
| C21 | C24 | 1.384558 |
| C22 | H32 | 1.081501 |
| C22 | C24 | 1.382801 |
| C24 | H33 | 1.081511 |
| C26 | H35 | 1.087540 |
| C26 | C27 | 1.507565 |
| C26 | H34 | 1.089991 |
| C27 | H36 | 1.090745 |
| C27 | H38 | 1.089493 |
| C27 | H37 | 1.090128 |
| C28 | H40 | 1.090269 |
| C28 | H39 | 1.089582 |
| C28 | H41 | 1.086088 |
Solvation input
| CPCM Dielectric | -0.04543946Eh |
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 | -2187.70256349 | Eh |
| Nuclear Repulsion | 3221.79088214 | Eh |
| Electronic Energy | -5409.49344563 | Eh |
| One Electron Energy | -9413.37755020 | Eh |
| Two Electron Energy | 4003.88410457 | Eh |
| Potential Energy | -4368.73606903 | Eh |
| Kinetic Energy | 2181.03350554 | Eh |
| Virial Ratio | 2.00305775 | |
| Dispersion correction | -0.025713666 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.29249 | 20.11650 | -2.17599 |
| y | -11.31597 | 9.49135 | -1.82462 |
| z | -8.74655 | 5.10562 | -3.64093 |
| μ [Debye] | 11.73653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70256349 | Eh |
| Final Single Point Energy | -2187.72827716 | |
| CPCM Dielectric | -0.04543946 | Eh |
| Nuclear Repulsion | 3221.79088214 | Eh |
| Dispersion correction | -0.025713666 | Eh |
Report data
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