GENERAL INFO
| Title: | cloransulam-methyl_CONF246_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430574 |
| 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 | 1.727935 |
| S2 | O5 | 1.442775 |
| S2 | N10 | 1.647354 |
| S2 | O6 | 1.446857 |
| S2 | C14 | 1.777309 |
| F3 | C23 | 1.323092 |
| O4 | C18 | 1.294569 |
| O4 | C26 | 1.448570 |
| O7 | C28 | 1.428241 |
| O7 | C25 | 1.316853 |
| O8 | C25 | 1.205719 |
| N9 | N11 | 1.337020 |
| N9 | C15 | 1.373643 |
| N9 | C18 | 1.361302 |
| N10 | C16 | 1.407521 |
| N10 | H29 | 1.016376 |
| N11 | C14 | 1.306068 |
| N12 | C14 | 1.333799 |
| N12 | C15 | 1.320569 |
| N13 | C23 | 1.331976 |
| N13 | C18 | 1.292257 |
| C15 | C20 | 1.403554 |
| C16 | C19 | 1.396263 |
| C16 | C17 | 1.399138 |
| C17 | C21 | 1.390310 |
| C17 | C25 | 1.494233 |
| C19 | C22 | 1.383613 |
| C20 | H30 | 1.079402 |
| C20 | C23 | 1.359894 |
| C21 | C24 | 1.383512 |
| C21 | H31 | 1.081540 |
| C22 | C24 | 1.384171 |
| C22 | H32 | 1.081444 |
| C24 | H33 | 1.081331 |
| C26 | C27 | 1.503906 |
| C26 | H35 | 1.090853 |
| C26 | H34 | 1.090709 |
| C27 | H37 | 1.090635 |
| C27 | H38 | 1.090382 |
| C27 | H36 | 1.090134 |
| C28 | H41 | 1.086669 |
| C28 | H39 | 1.090425 |
| C28 | H40 | 1.090307 |
Solvation input
| CPCM Dielectric | -0.04545974Eh |
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 | -2187.70221546 | Eh |
| Nuclear Repulsion | 3208.82494673 | Eh |
| Electronic Energy | -5396.52716220 | Eh |
| One Electron Energy | -9387.38023845 | Eh |
| Two Electron Energy | 3990.85307625 | Eh |
| Potential Energy | -4368.72824313 | Eh |
| Kinetic Energy | 2181.02602767 | Eh |
| Virial Ratio | 2.00306103 | |
| Dispersion correction | -0.024072449 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.61262 | -6.50636 | -1.89374 |
| y | -22.11505 | 20.56699 | -1.54806 |
| z | -1.28854 | 4.20686 | 2.91832 |
| μ [Debye] | 9.67865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70221546 | Eh |
| Final Single Point Energy | -2187.72628791 | |
| CPCM Dielectric | -0.04545974 | Eh |
| Nuclear Repulsion | 3208.82494673 | Eh |
| Dispersion correction | -0.024072449 | Eh |
Report data
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