GENERAL INFO
| Title: | cloransulam-methyl_CONF313_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430562 |
| 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 | 1.727221 |
| S2 | O6 | 1.445488 |
| S2 | N10 | 1.646318 |
| S2 | C14 | 1.769646 |
| S2 | O5 | 1.443434 |
| F3 | C23 | 1.322716 |
| O4 | C26 | 1.447802 |
| O4 | C18 | 1.293770 |
| O7 | C28 | 1.428543 |
| O7 | C25 | 1.318950 |
| O8 | C25 | 1.203252 |
| N9 | C15 | 1.373768 |
| N9 | C18 | 1.361394 |
| N9 | N11 | 1.338484 |
| N10 | C16 | 1.408131 |
| N10 | H29 | 1.016033 |
| N11 | C14 | 1.304487 |
| N12 | C15 | 1.318936 |
| N12 | C14 | 1.335236 |
| N13 | C23 | 1.332597 |
| N13 | C18 | 1.292408 |
| C15 | C20 | 1.402951 |
| C16 | C17 | 1.395342 |
| C16 | C19 | 1.394414 |
| C17 | C25 | 1.492829 |
| C17 | C21 | 1.389126 |
| C19 | C22 | 1.384079 |
| C20 | C23 | 1.359332 |
| C20 | H30 | 1.079184 |
| C21 | H31 | 1.081217 |
| C21 | C24 | 1.385023 |
| C22 | C24 | 1.384086 |
| C22 | H32 | 1.081421 |
| C24 | H33 | 1.081325 |
| C26 | H34 | 1.090532 |
| C26 | H35 | 1.090620 |
| C26 | C27 | 1.503695 |
| C27 | H37 | 1.089543 |
| C27 | H36 | 1.089750 |
| C27 | H38 | 1.089814 |
| C28 | H40 | 1.089753 |
| C28 | H41 | 1.089960 |
| C28 | H39 | 1.085883 |
Solvation input
| CPCM Dielectric | -0.04664027Eh |
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 | -2187.70364858 | Eh |
| Nuclear Repulsion | 3158.51094678 | Eh |
| Electronic Energy | -5346.21459536 | Eh |
| One Electron Energy | -9287.44491025 | Eh |
| Two Electron Energy | 3941.23031488 | Eh |
| Potential Energy | -4368.76802806 | Eh |
| Kinetic Energy | 2181.06437948 | Eh |
| Virial Ratio | 2.00304405 | |
| Dispersion correction | -0.023071266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.47802 | -0.66798 | -1.14600 |
| y | -5.47249 | 7.21650 | 1.74401 |
| z | 5.60704 | -8.05025 | -2.44322 |
| μ [Debye] | 8.16713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70364858 | Eh |
| Final Single Point Energy | -2187.72671985 | |
| CPCM Dielectric | -0.04664027 | Eh |
| Nuclear Repulsion | 3158.51094678 | Eh |
| Dispersion correction | -0.023071266 | Eh |
Report data
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