GENERAL INFO
| Title: | cloransulam-methyl_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430600 |
| 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 | 1.720940 |
| S2 | O5 | 1.443384 |
| S2 | C14 | 1.776037 |
| S2 | O6 | 1.442413 |
| S2 | N10 | 1.657512 |
| F3 | C23 | 1.322557 |
| O4 | C18 | 1.294770 |
| O4 | C26 | 1.447727 |
| O7 | C28 | 1.431958 |
| O7 | C25 | 1.319345 |
| O8 | C25 | 1.206393 |
| N9 | C15 | 1.373910 |
| N9 | N11 | 1.337200 |
| N9 | C18 | 1.361592 |
| N10 | H29 | 1.016188 |
| N10 | C16 | 1.413099 |
| N11 | C14 | 1.307243 |
| N12 | C15 | 1.320504 |
| N12 | C14 | 1.336379 |
| N13 | C23 | 1.331616 |
| N13 | C18 | 1.292211 |
| C15 | C20 | 1.401863 |
| C16 | C17 | 1.402631 |
| C16 | C19 | 1.394582 |
| C17 | C21 | 1.388939 |
| C17 | C25 | 1.491202 |
| C19 | C22 | 1.386758 |
| C20 | H30 | 1.079207 |
| C20 | C23 | 1.359456 |
| C21 | C24 | 1.383948 |
| C21 | H31 | 1.081650 |
| C22 | C24 | 1.383044 |
| C22 | H32 | 1.081428 |
| C24 | H33 | 1.081379 |
| C26 | H35 | 1.089976 |
| C26 | H34 | 1.087804 |
| C26 | C27 | 1.507273 |
| C27 | H36 | 1.089942 |
| C27 | H37 | 1.090697 |
| C27 | H38 | 1.089384 |
| C28 | H40 | 1.089908 |
| C28 | H39 | 1.086165 |
| C28 | H41 | 1.089688 |
Solvation input
| CPCM Dielectric | -0.04164699Eh |
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 | -2187.69939359 | Eh |
| Nuclear Repulsion | 3285.50933215 | Eh |
| Electronic Energy | -5473.20872574 | Eh |
| One Electron Energy | -9540.92009521 | Eh |
| Two Electron Energy | 4067.71136947 | Eh |
| Potential Energy | -4368.73690178 | Eh |
| Kinetic Energy | 2181.03750818 | Eh |
| Virial Ratio | 2.00305446 | |
| Dispersion correction | -0.026980426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.75626 | 12.32346 | -1.43280 |
| y | -3.46739 | 1.64931 | -1.81808 |
| z | -17.46449 | 14.37450 | -3.08999 |
| μ [Debye] | 9.81358 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.69939359 | Eh |
| Final Single Point Energy | -2187.72637402 | |
| CPCM Dielectric | -0.04164699 | Eh |
| Nuclear Repulsion | 3285.50933215 | Eh |
| Dispersion correction | -0.026980426 | Eh |
Report data
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