GENERAL INFO
| Title: | cloransulam-methyl_CONF264_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430530 |
| 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 | 1.728005 |
| S2 | O5 | 1.446795 |
| S2 | N10 | 1.651073 |
| S2 | C14 | 1.771620 |
| S2 | O6 | 1.444746 |
| F3 | C23 | 1.322264 |
| O4 | C18 | 1.294270 |
| O4 | C26 | 1.449950 |
| O7 | C28 | 1.430382 |
| O7 | C25 | 1.315498 |
| O8 | C25 | 1.207581 |
| N9 | C18 | 1.364131 |
| N9 | C15 | 1.371343 |
| N9 | N11 | 1.338312 |
| N10 | H29 | 1.017204 |
| N10 | C16 | 1.410707 |
| N11 | C14 | 1.303570 |
| N12 | C14 | 1.332243 |
| N12 | C15 | 1.318108 |
| N13 | C18 | 1.292875 |
| N13 | C23 | 1.332641 |
| C15 | C20 | 1.401041 |
| C16 | C19 | 1.395310 |
| C16 | C17 | 1.397239 |
| C17 | C25 | 1.492456 |
| C17 | C21 | 1.390191 |
| C19 | C22 | 1.383222 |
| C20 | H30 | 1.079003 |
| C20 | C23 | 1.358186 |
| C21 | H31 | 1.081162 |
| C21 | C24 | 1.383723 |
| C22 | H32 | 1.081188 |
| C22 | C24 | 1.383859 |
| C24 | H33 | 1.081011 |
| C26 | H34 | 1.089850 |
| C26 | C27 | 1.502861 |
| C26 | H35 | 1.089565 |
| C27 | H36 | 1.089245 |
| C27 | H38 | 1.089260 |
| C27 | H37 | 1.089110 |
| C28 | H40 | 1.085576 |
| C28 | H39 | 1.089804 |
| C28 | H41 | 1.089429 |
Solvation input
| CPCM Dielectric | -0.05489690Eh |
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 | -2187.70412148 | Eh |
| Nuclear Repulsion | 3169.46130933 | Eh |
| Electronic Energy | -5357.16543081 | Eh |
| One Electron Energy | -9309.04468669 | Eh |
| Two Electron Energy | 3951.87925588 | Eh |
| Potential Energy | -4368.77558028 | Eh |
| Kinetic Energy | 2181.07145881 | Eh |
| Virial Ratio | 2.00304101 | |
| Dispersion correction | -0.023295382 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.85992 | -0.26657 | -1.12649 |
| y | -3.26504 | 6.89164 | 3.62661 |
| z | 10.44086 | -9.93518 | 0.50567 |
| μ [Debye] | 9.73776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70412148 | Eh |
| Final Single Point Energy | -2187.72741686 | |
| CPCM Dielectric | -0.0548969 | Eh |
| Nuclear Repulsion | 3169.46130933 | Eh |
| Dispersion correction | -0.023295382 | Eh |
Report data
This HTML file
