GENERAL INFO
| Title: | cloransulam-methyl_CONF315_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430561 |
| 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 | 1.726472 |
| S2 | O5 | 1.446507 |
| S2 | N10 | 1.642982 |
| S2 | C14 | 1.772131 |
| S2 | O6 | 1.443126 |
| F3 | C23 | 1.323047 |
| O4 | C18 | 1.294381 |
| O4 | C26 | 1.449094 |
| O7 | C28 | 1.428058 |
| O7 | C25 | 1.319731 |
| O8 | C25 | 1.203311 |
| N9 | C18 | 1.361655 |
| N9 | C15 | 1.374641 |
| N9 | N11 | 1.339478 |
| N10 | C16 | 1.406932 |
| N10 | H29 | 1.015304 |
| N11 | C14 | 1.304593 |
| N12 | C14 | 1.335268 |
| N12 | C15 | 1.317717 |
| N13 | C18 | 1.292347 |
| N13 | C23 | 1.332001 |
| C15 | C20 | 1.402700 |
| C16 | C19 | 1.393851 |
| C16 | C17 | 1.397504 |
| C17 | C21 | 1.389306 |
| C17 | C25 | 1.493585 |
| C19 | C22 | 1.384092 |
| C20 | H30 | 1.079146 |
| C20 | C23 | 1.358972 |
| C21 | C24 | 1.384599 |
| C21 | H31 | 1.081156 |
| C22 | C24 | 1.383488 |
| C22 | H32 | 1.081293 |
| C24 | H33 | 1.081146 |
| C26 | H34 | 1.090511 |
| C26 | C27 | 1.504045 |
| C26 | H35 | 1.090671 |
| C27 | H36 | 1.089807 |
| C27 | H38 | 1.089818 |
| C27 | H37 | 1.089772 |
| C28 | H41 | 1.086312 |
| C28 | H40 | 1.089764 |
| C28 | H39 | 1.089373 |
Solvation input
| CPCM Dielectric | -0.04650833Eh |
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 | -2187.70401974 | Eh |
| Nuclear Repulsion | 3128.78047048 | Eh |
| Electronic Energy | -5316.48449022 | Eh |
| One Electron Energy | -9228.17197284 | Eh |
| Two Electron Energy | 3911.68748262 | Eh |
| Potential Energy | -4368.75409495 | Eh |
| Kinetic Energy | 2181.05007522 | Eh |
| Virial Ratio | 2.00305080 | |
| Dispersion correction | -0.022321239 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.74266 | 0.75220 | -0.99046 |
| y | -7.44050 | 9.59632 | 2.15582 |
| z | 7.15159 | -8.87515 | -1.72356 |
| μ [Debye] | 7.45367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70401974 | Eh |
| Final Single Point Energy | -2187.72634098 | |
| CPCM Dielectric | -0.04650833 | Eh |
| Nuclear Repulsion | 3128.78047048 | Eh |
| Dispersion correction | -0.022321239 | Eh |
Report data
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