GENERAL INFO
| Title: | cloransulam-methyl_CONF82_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430496 |
| 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 | 1.722302 |
| S2 | C14 | 1.773367 |
| S2 | O6 | 1.445407 |
| S2 | O5 | 1.446271 |
| S2 | N10 | 1.651445 |
| F3 | C23 | 1.322438 |
| O4 | C26 | 1.451394 |
| O4 | C18 | 1.294420 |
| O7 | C25 | 1.316926 |
| O7 | C28 | 1.432232 |
| O8 | C25 | 1.210641 |
| N9 | C15 | 1.371477 |
| N9 | C18 | 1.363885 |
| N9 | N11 | 1.339109 |
| N10 | C16 | 1.413304 |
| N10 | H29 | 1.017311 |
| N11 | C14 | 1.303633 |
| N12 | C14 | 1.333555 |
| N12 | C15 | 1.319515 |
| N13 | C18 | 1.293069 |
| N13 | C23 | 1.332365 |
| C15 | C20 | 1.401583 |
| C16 | C17 | 1.403791 |
| C16 | C19 | 1.393566 |
| C17 | C25 | 1.490079 |
| C17 | C21 | 1.391231 |
| C19 | C22 | 1.386089 |
| C20 | H30 | 1.079030 |
| C20 | C23 | 1.358791 |
| C21 | H31 | 1.080394 |
| C21 | C24 | 1.384563 |
| C22 | H32 | 1.081298 |
| C22 | C24 | 1.382751 |
| C24 | H33 | 1.080978 |
| C26 | H34 | 1.090033 |
| C26 | H35 | 1.090067 |
| C26 | C27 | 1.503692 |
| C27 | H38 | 1.089476 |
| C27 | H36 | 1.089582 |
| C27 | H37 | 1.089405 |
| C28 | H40 | 1.090599 |
| C28 | H39 | 1.090208 |
| C28 | H41 | 1.086220 |
Solvation input
| CPCM Dielectric | -0.05532762Eh |
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 | -2187.70569421 | Eh |
| Nuclear Repulsion | 3205.64320360 | Eh |
| Electronic Energy | -5393.34889780 | Eh |
| One Electron Energy | -9381.17289593 | Eh |
| Two Electron Energy | 3987.82399813 | Eh |
| Potential Energy | -4368.73331012 | Eh |
| Kinetic Energy | 2181.02761591 | Eh |
| Virial Ratio | 2.00306190 | |
| Dispersion correction | -0.025032409 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.09695 | 17.98596 | -2.11099 |
| y | -15.70674 | 13.51255 | -2.19419 |
| z | -6.81579 | 3.05641 | -3.75939 |
| μ [Debye] | 12.29657 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70569421 | Eh |
| Final Single Point Energy | -2187.73072662 | |
| CPCM Dielectric | -0.05532762 | Eh |
| Nuclear Repulsion | 3205.6432036 | Eh |
| Dispersion correction | -0.025032409 | Eh |
Report data
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