GENERAL INFO
| Title: | cloransulam-methyl_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430557 |
| 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 | 1.721452 |
| S2 | C14 | 1.776377 |
| S2 | O5 | 1.443696 |
| S2 | O6 | 1.443130 |
| S2 | N10 | 1.653725 |
| F3 | C23 | 1.322927 |
| O4 | C18 | 1.294077 |
| O4 | C26 | 1.448411 |
| O7 | C25 | 1.319365 |
| O7 | C28 | 1.430659 |
| O8 | C25 | 1.208500 |
| N9 | N11 | 1.338375 |
| N9 | C18 | 1.361434 |
| N9 | C15 | 1.374837 |
| N10 | C16 | 1.412178 |
| N10 | H29 | 1.016984 |
| N11 | C14 | 1.307677 |
| N12 | C15 | 1.320382 |
| N12 | C14 | 1.334078 |
| N13 | C18 | 1.292607 |
| N13 | C23 | 1.331417 |
| C15 | C20 | 1.403132 |
| C16 | C19 | 1.394055 |
| C16 | C17 | 1.404620 |
| C17 | C25 | 1.489091 |
| C17 | C21 | 1.391023 |
| C19 | C22 | 1.386111 |
| C20 | H30 | 1.079433 |
| C20 | C23 | 1.360479 |
| C21 | H31 | 1.080535 |
| C21 | C24 | 1.383962 |
| C22 | H32 | 1.081391 |
| C22 | C24 | 1.382469 |
| C24 | H33 | 1.081306 |
| C26 | H35 | 1.087587 |
| C26 | H34 | 1.090128 |
| C26 | C27 | 1.506827 |
| C27 | H37 | 1.089921 |
| C27 | H38 | 1.089441 |
| C27 | H36 | 1.090661 |
| C28 | H39 | 1.086293 |
| C28 | H41 | 1.089822 |
| C28 | H40 | 1.090595 |
Solvation input
| CPCM Dielectric | -0.04622628Eh |
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 | -2187.70207987 | Eh |
| Nuclear Repulsion | 3267.77510149 | Eh |
| Electronic Energy | -5455.47718136 | Eh |
| One Electron Energy | -9504.97493166 | Eh |
| Two Electron Energy | 4049.49775030 | Eh |
| Potential Energy | -4368.73188091 | Eh |
| Kinetic Energy | 2181.02980104 | Eh |
| Virial Ratio | 2.00305923 | |
| Dispersion correction | -0.026800398 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.01263 | 14.64021 | -2.37242 |
| y | -23.05218 | 18.80451 | -4.24768 |
| z | -8.11890 | 5.72674 | -2.39216 |
| μ [Debye] | 13.78057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70207987 | Eh |
| Final Single Point Energy | -2187.72888027 | |
| CPCM Dielectric | -0.04622628 | Eh |
| Nuclear Repulsion | 3267.77510149 | Eh |
| Dispersion correction | -0.026800398 | Eh |
Report data
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