GENERAL INFO
| Title: | cloransulam-methyl_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430545 |
| 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 | 1.721776 |
| S2 | C14 | 1.774200 |
| S2 | O6 | 1.442749 |
| S2 | O5 | 1.442889 |
| S2 | N10 | 1.651214 |
| F3 | C23 | 1.323247 |
| O4 | C26 | 1.448890 |
| O4 | C18 | 1.293693 |
| O7 | C25 | 1.317900 |
| O7 | C28 | 1.429332 |
| O8 | C25 | 1.209207 |
| N9 | N11 | 1.339664 |
| N9 | C18 | 1.361879 |
| N9 | C15 | 1.374560 |
| N10 | C16 | 1.412339 |
| N10 | H29 | 1.016978 |
| N11 | C14 | 1.304706 |
| N12 | C14 | 1.337499 |
| N12 | C15 | 1.319423 |
| N13 | C18 | 1.292785 |
| N13 | C23 | 1.331710 |
| C15 | C20 | 1.402885 |
| C16 | C19 | 1.393689 |
| C16 | C17 | 1.404303 |
| C17 | C25 | 1.489972 |
| C17 | C21 | 1.390570 |
| C19 | C22 | 1.386246 |
| C20 | H30 | 1.079240 |
| C20 | C23 | 1.359468 |
| C21 | H31 | 1.080509 |
| C21 | C24 | 1.384579 |
| C22 | H32 | 1.081490 |
| C22 | C24 | 1.382562 |
| C24 | H33 | 1.081394 |
| C26 | H34 | 1.090571 |
| C26 | H35 | 1.090878 |
| C26 | C27 | 1.503704 |
| C27 | H36 | 1.090039 |
| C27 | H37 | 1.089690 |
| C27 | H38 | 1.089796 |
| C28 | H41 | 1.090544 |
| C28 | H40 | 1.089806 |
| C28 | H39 | 1.086062 |
Solvation input
| CPCM Dielectric | -0.04558241Eh |
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 | -2187.70362890 | Eh |
| Nuclear Repulsion | 3220.37165661 | Eh |
| Electronic Energy | -5408.07528551 | Eh |
| One Electron Energy | -9410.49045557 | Eh |
| Two Electron Energy | 4002.41517006 | Eh |
| Potential Energy | -4368.74951628 | Eh |
| Kinetic Energy | 2181.04588738 | Eh |
| Virial Ratio | 2.00305255 | |
| Dispersion correction | -0.025459161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.43153 | 19.27705 | -2.15448 |
| y | -13.97863 | 12.24189 | -1.73674 |
| z | -6.62997 | 2.97156 | -3.65841 |
| μ [Debye] | 11.65963 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7036289 | Eh |
| Final Single Point Energy | -2187.72908807 | |
| CPCM Dielectric | -0.04558241 | Eh |
| Nuclear Repulsion | 3220.37165661 | Eh |
| Dispersion correction | -0.025459161 | Eh |
Report data
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