GENERAL INFO
| Title: | cloransulam-methyl_CONF207_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430583 |
| 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 | 1.727297 |
| S2 | N10 | 1.645399 |
| S2 | O6 | 1.445887 |
| S2 | C14 | 1.773419 |
| S2 | O5 | 1.443342 |
| F3 | C23 | 1.323459 |
| O4 | C26 | 1.448662 |
| O4 | C18 | 1.294390 |
| O7 | C28 | 1.428955 |
| O7 | C25 | 1.319626 |
| O8 | C25 | 1.203306 |
| N9 | C15 | 1.374894 |
| N9 | C18 | 1.361944 |
| N9 | N11 | 1.338773 |
| N10 | C16 | 1.408174 |
| N10 | H29 | 1.016084 |
| N11 | C14 | 1.305095 |
| N12 | C15 | 1.319161 |
| N12 | C14 | 1.335439 |
| N13 | C23 | 1.331556 |
| N13 | C18 | 1.292190 |
| C15 | C20 | 1.403312 |
| C16 | C19 | 1.393907 |
| C16 | C17 | 1.396534 |
| C17 | C25 | 1.493300 |
| C17 | C21 | 1.389287 |
| C19 | C22 | 1.384367 |
| C20 | C23 | 1.359719 |
| C20 | H30 | 1.079271 |
| C21 | H31 | 1.081387 |
| C21 | C24 | 1.385053 |
| C22 | C24 | 1.383887 |
| C22 | H32 | 1.081296 |
| C24 | H33 | 1.081282 |
| C26 | C27 | 1.507191 |
| C26 | H34 | 1.089996 |
| C26 | H35 | 1.087635 |
| C27 | H37 | 1.089992 |
| C27 | H36 | 1.090592 |
| C27 | H38 | 1.089292 |
| C28 | H40 | 1.090148 |
| C28 | H41 | 1.090011 |
| C28 | H39 | 1.086263 |
Solvation input
| CPCM Dielectric | -0.04648881Eh |
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 | -2187.70241267 | Eh |
| Nuclear Repulsion | 3152.34249496 | Eh |
| Electronic Energy | -5340.04490763 | Eh |
| One Electron Energy | -9275.19494202 | Eh |
| Two Electron Energy | 3935.15003439 | Eh |
| Potential Energy | -4368.74179622 | Eh |
| Kinetic Energy | 2181.03938355 | Eh |
| Virial Ratio | 2.00305498 | |
| Dispersion correction | -0.023164293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.55400 | -0.66005 | -1.21405 |
| y | -1.65750 | 3.13386 | 1.47636 |
| z | 6.83583 | -9.37867 | -2.54284 |
| μ [Debye] | 8.08578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70241267 | Eh |
| Final Single Point Energy | -2187.72557697 | |
| CPCM Dielectric | -0.04648881 | Eh |
| Nuclear Repulsion | 3152.34249496 | Eh |
| Dispersion correction | -0.023164293 | Eh |
Report data
This HTML file
