GENERAL INFO
| Title: | cloransulam-methyl_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430510 |
| 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 | 1.722122 |
| S2 | C14 | 1.773684 |
| S2 | O6 | 1.445155 |
| S2 | O5 | 1.445522 |
| S2 | N10 | 1.651818 |
| F3 | C23 | 1.322562 |
| O4 | C26 | 1.450060 |
| O4 | C18 | 1.295331 |
| O7 | C25 | 1.317530 |
| O7 | C28 | 1.430876 |
| O8 | C25 | 1.210423 |
| N9 | C15 | 1.371983 |
| N9 | N11 | 1.338693 |
| N9 | C18 | 1.363615 |
| N10 | C16 | 1.412721 |
| N10 | H29 | 1.017150 |
| N11 | C14 | 1.303258 |
| N12 | C14 | 1.333702 |
| N12 | C15 | 1.319163 |
| N13 | C23 | 1.332001 |
| N13 | C18 | 1.293024 |
| C15 | C20 | 1.401224 |
| C16 | C17 | 1.404218 |
| C16 | C19 | 1.393821 |
| C17 | C25 | 1.489906 |
| C17 | C21 | 1.391724 |
| C19 | C22 | 1.385905 |
| C20 | H30 | 1.079034 |
| C20 | C23 | 1.359129 |
| C21 | H31 | 1.080176 |
| C21 | C24 | 1.384138 |
| C22 | H32 | 1.081228 |
| C22 | C24 | 1.382705 |
| C24 | H33 | 1.080948 |
| C26 | H35 | 1.087075 |
| C26 | C27 | 1.507292 |
| C26 | H34 | 1.089153 |
| C27 | H37 | 1.090167 |
| C27 | H36 | 1.088908 |
| C27 | H38 | 1.089433 |
| C28 | H39 | 1.089670 |
| C28 | H41 | 1.089535 |
| C28 | H40 | 1.086017 |
Solvation input
| CPCM Dielectric | -0.05446300Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70397754 | Eh |
| Nuclear Repulsion | 3207.90978666 | Eh |
| Electronic Energy | -5395.61376420 | Eh |
| One Electron Energy | -9385.77806831 | Eh |
| Two Electron Energy | 3990.16430410 | Eh |
| Potential Energy | -4368.74283233 | Eh |
| Kinetic Energy | 2181.03885479 | Eh |
| Virial Ratio | 2.00305594 | |
| Dispersion correction | -0.025225241 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.27678 | 19.16449 | -2.11229 |
| y | -12.25194 | 10.01873 | -2.23321 |
| z | -8.81814 | 5.07526 | -3.74288 |
| μ [Debye] | 12.31085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70397754 | Eh |
| Final Single Point Energy | -2187.72920278 | |
| CPCM Dielectric | -0.054463 | Eh |
| Nuclear Repulsion | 3207.90978666 | Eh |
| Dispersion correction | -0.025225241 | Eh |
Report data
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