GENERAL INFO
| Title: | cloransulam-methyl_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430514 |
| 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 | 1.722044 |
| S2 | C14 | 1.774869 |
| S2 | O5 | 1.445077 |
| S2 | O6 | 1.444747 |
| S2 | N10 | 1.656410 |
| F3 | C23 | 1.322247 |
| O4 | C18 | 1.294436 |
| O4 | C26 | 1.449580 |
| O7 | C25 | 1.317107 |
| O7 | C28 | 1.432601 |
| O8 | C25 | 1.210699 |
| N9 | N11 | 1.337587 |
| N9 | C18 | 1.363454 |
| N9 | C15 | 1.371632 |
| N10 | C16 | 1.413761 |
| N10 | H29 | 1.017770 |
| N11 | C14 | 1.305998 |
| N12 | C15 | 1.319953 |
| N12 | C14 | 1.331356 |
| N13 | C18 | 1.292903 |
| N13 | C23 | 1.331965 |
| C15 | C20 | 1.401266 |
| C16 | C19 | 1.393502 |
| C16 | C17 | 1.404717 |
| C17 | C25 | 1.488636 |
| C17 | C21 | 1.391155 |
| C19 | C22 | 1.385931 |
| C20 | H30 | 1.079189 |
| C20 | C23 | 1.359829 |
| C21 | H31 | 1.080254 |
| C21 | C24 | 1.383925 |
| C22 | H32 | 1.081089 |
| C22 | C24 | 1.382482 |
| C24 | H33 | 1.080933 |
| C26 | H35 | 1.086950 |
| C26 | H34 | 1.089281 |
| C26 | C27 | 1.506192 |
| C27 | H37 | 1.089411 |
| C27 | H38 | 1.088759 |
| C27 | H36 | 1.089929 |
| C28 | H39 | 1.084442 |
| C28 | H41 | 1.088827 |
| C28 | H40 | 1.088553 |
Solvation input
| CPCM Dielectric | -0.05539773Eh |
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 | -2187.70383951 | Eh |
| Nuclear Repulsion | 3268.37196172 | Eh |
| Electronic Energy | -5456.07580123 | Eh |
| One Electron Energy | -9506.17901827 | Eh |
| Two Electron Energy | 4050.10321704 | Eh |
| Potential Energy | -4368.76290592 | Eh |
| Kinetic Energy | 2181.05906641 | Eh |
| Virial Ratio | 2.00304658 | |
| Dispersion correction | -0.026717014 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.94570 | 14.37387 | -2.57184 |
| y | -23.12338 | 18.61539 | -4.50799 |
| z | -8.04564 | 5.50768 | -2.53796 |
| μ [Debye] | 14.68480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70383951 | Eh |
| Final Single Point Energy | -2187.73055652 | |
| CPCM Dielectric | -0.05539773 | Eh |
| Nuclear Repulsion | 3268.37196172 | Eh |
| Dispersion correction | -0.026717014 | Eh |
Report data
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