GENERAL INFO
| Title: | cloransulam-methyl_CONF191_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430588 |
| 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 | 1.727899 |
| S2 | N10 | 1.651683 |
| S2 | O6 | 1.442258 |
| S2 | O5 | 1.446038 |
| S2 | C14 | 1.772720 |
| F3 | C23 | 1.322816 |
| O4 | C18 | 1.294535 |
| O4 | C26 | 1.448800 |
| O7 | C28 | 1.428649 |
| O7 | C25 | 1.319066 |
| O8 | C25 | 1.203317 |
| N9 | C18 | 1.361604 |
| N9 | C15 | 1.374216 |
| N9 | N11 | 1.337591 |
| N10 | C16 | 1.408836 |
| N10 | H29 | 1.015991 |
| N11 | C14 | 1.306394 |
| N12 | C14 | 1.334419 |
| N12 | C15 | 1.319746 |
| N13 | C18 | 1.292346 |
| N13 | C23 | 1.331852 |
| C15 | C20 | 1.402752 |
| C16 | C17 | 1.396067 |
| C16 | C19 | 1.394846 |
| C17 | C21 | 1.389578 |
| C17 | C25 | 1.493562 |
| C19 | C22 | 1.383777 |
| C20 | H30 | 1.079259 |
| C20 | C23 | 1.359627 |
| C21 | H31 | 1.081383 |
| C21 | C24 | 1.384880 |
| C22 | C24 | 1.384056 |
| C22 | H32 | 1.081594 |
| C24 | H33 | 1.081388 |
| C26 | H35 | 1.089750 |
| C26 | H34 | 1.087499 |
| C26 | C27 | 1.507441 |
| C27 | H38 | 1.090217 |
| C27 | H37 | 1.089453 |
| C27 | H36 | 1.090553 |
| C28 | H39 | 1.090122 |
| C28 | H41 | 1.089976 |
| C28 | H40 | 1.086346 |
Solvation input
| CPCM Dielectric | -0.04665255Eh |
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 | -2187.70113008 | Eh |
| Nuclear Repulsion | 3231.79753565 | Eh |
| Electronic Energy | -5419.49866573 | Eh |
| One Electron Energy | -9433.57844842 | Eh |
| Two Electron Energy | 4014.07978269 | Eh |
| Potential Energy | -4368.74906476 | Eh |
| Kinetic Energy | 2181.04793468 | Eh |
| Virial Ratio | 2.00305046 | |
| Dispersion correction | -0.024831567 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.40664 | -3.55475 | -2.14811 |
| y | -23.34281 | 21.90460 | -1.43821 |
| z | -10.97565 | 7.22143 | -3.75422 |
| μ [Debye] | 11.58597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70113008 | Eh |
| Final Single Point Energy | -2187.72596164 | |
| CPCM Dielectric | -0.04665255 | Eh |
| Nuclear Repulsion | 3231.79753565 | Eh |
| Dispersion correction | -0.024831567 | Eh |
Report data
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