GENERAL INFO
| Title: | cloransulam-methyl_CONF236_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430575 |
| 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 | 1.727843 |
| S2 | O5 | 1.446055 |
| S2 | N10 | 1.643069 |
| S2 | C14 | 1.773327 |
| S2 | O6 | 1.443695 |
| F3 | C23 | 1.322841 |
| O4 | C18 | 1.294670 |
| O4 | C26 | 1.448643 |
| O7 | C28 | 1.428463 |
| O7 | C25 | 1.319894 |
| O8 | C25 | 1.203537 |
| N9 | C18 | 1.362383 |
| N9 | C15 | 1.374746 |
| N9 | N11 | 1.339825 |
| N10 | C16 | 1.408031 |
| N10 | H29 | 1.015583 |
| N11 | C14 | 1.304546 |
| N12 | C15 | 1.318132 |
| N12 | C14 | 1.335750 |
| N13 | C23 | 1.331520 |
| N13 | C18 | 1.292534 |
| C15 | C20 | 1.402757 |
| C16 | C19 | 1.394672 |
| C16 | C17 | 1.396710 |
| C17 | C21 | 1.389779 |
| C17 | C25 | 1.494056 |
| C19 | C22 | 1.384147 |
| C20 | C23 | 1.359170 |
| C20 | H30 | 1.079348 |
| C21 | C24 | 1.384666 |
| C21 | H31 | 1.081405 |
| C22 | C24 | 1.384020 |
| C22 | H32 | 1.081331 |
| C24 | H33 | 1.081386 |
| C26 | C27 | 1.507506 |
| C26 | H35 | 1.087490 |
| C26 | H34 | 1.089832 |
| C27 | H37 | 1.089951 |
| C27 | H36 | 1.090558 |
| C27 | H38 | 1.089523 |
| C28 | H39 | 1.090112 |
| C28 | H40 | 1.086499 |
| C28 | H41 | 1.090147 |
Solvation input
| CPCM Dielectric | -0.04630757Eh |
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 | -2187.70284522 | Eh |
| Nuclear Repulsion | 3147.55655559 | Eh |
| Electronic Energy | -5335.25940081 | Eh |
| One Electron Energy | -9265.65132472 | Eh |
| Two Electron Energy | 3930.39192391 | Eh |
| Potential Energy | -4368.73362562 | Eh |
| Kinetic Energy | 2181.03078040 | Eh |
| Virial Ratio | 2.00305913 | |
| Dispersion correction | -0.022925156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.14671 | -1.01767 | -1.16438 |
| y | -1.64687 | 4.03763 | 2.39076 |
| z | 2.27675 | -4.23381 | -1.95705 |
| μ [Debye] | 8.39239 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70284522 | Eh |
| Final Single Point Energy | -2187.72577037 | |
| CPCM Dielectric | -0.04630757 | Eh |
| Nuclear Repulsion | 3147.55655559 | Eh |
| Dispersion correction | -0.022925156 | Eh |
Report data
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