GENERAL INFO
| Title: | cloransulam-methyl_CONF190_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430589 |
| 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 | 1.727572 |
| S2 | N10 | 1.649688 |
| S2 | O5 | 1.442642 |
| S2 | O6 | 1.445889 |
| S2 | C14 | 1.772230 |
| F3 | C23 | 1.323286 |
| O4 | C18 | 1.294929 |
| O4 | C26 | 1.447900 |
| O7 | C25 | 1.319403 |
| O7 | C28 | 1.428816 |
| O8 | C25 | 1.203320 |
| N9 | C18 | 1.360964 |
| N9 | C15 | 1.374144 |
| N9 | N11 | 1.337530 |
| N10 | C16 | 1.409023 |
| N10 | H29 | 1.016136 |
| N11 | C14 | 1.306311 |
| N12 | C14 | 1.334013 |
| N12 | C15 | 1.319605 |
| N13 | C18 | 1.292370 |
| N13 | C23 | 1.331750 |
| C15 | C20 | 1.402743 |
| C16 | C17 | 1.396427 |
| C16 | C19 | 1.394905 |
| C17 | C25 | 1.493087 |
| C17 | C21 | 1.388958 |
| C19 | C22 | 1.383505 |
| C20 | C23 | 1.359629 |
| C20 | H30 | 1.079161 |
| C21 | H31 | 1.081324 |
| C21 | C24 | 1.384895 |
| C22 | C24 | 1.383984 |
| C22 | H32 | 1.081377 |
| C24 | H33 | 1.080926 |
| C26 | C27 | 1.507620 |
| C26 | H35 | 1.087445 |
| C26 | H34 | 1.089560 |
| C27 | H36 | 1.090094 |
| C27 | H37 | 1.089497 |
| C27 | H38 | 1.090394 |
| C28 | H41 | 1.089841 |
| C28 | H40 | 1.089929 |
| C28 | H39 | 1.086297 |
Solvation input
| CPCM Dielectric | -0.04683409Eh |
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 | -2187.70149844 | Eh |
| Nuclear Repulsion | 3228.98851134 | Eh |
| Electronic Energy | -5416.69000978 | Eh |
| One Electron Energy | -9427.97441924 | Eh |
| Two Electron Energy | 4011.28440945 | Eh |
| Potential Energy | -4368.75535933 | Eh |
| Kinetic Energy | 2181.05386089 | Eh |
| Virial Ratio | 2.00304790 | |
| Dispersion correction | -0.024753632 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.09511 | -2.52231 | -2.61742 |
| y | -24.77452 | 22.73942 | -2.03511 |
| z | 6.99352 | -3.85683 | 3.13669 |
| μ [Debye] | 11.60113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70149844 | Eh |
| Final Single Point Energy | -2187.72625207 | |
| CPCM Dielectric | -0.04683409 | Eh |
| Nuclear Repulsion | 3228.98851134 | Eh |
| Dispersion correction | -0.024753632 | Eh |
Report data
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