GENERAL INFO
| Title: | cloransulam-methyl_CONF302_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430525 |
| 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 | 1.727565 |
| S2 | O5 | 1.445056 |
| S2 | N10 | 1.650997 |
| S2 | O6 | 1.446889 |
| S2 | C14 | 1.770994 |
| F3 | C23 | 1.322298 |
| O4 | C26 | 1.449737 |
| O4 | C18 | 1.294722 |
| O7 | C28 | 1.430732 |
| O7 | C25 | 1.319775 |
| O8 | C25 | 1.205228 |
| N9 | C15 | 1.371727 |
| N9 | C18 | 1.363949 |
| N9 | N11 | 1.337895 |
| N10 | H29 | 1.017544 |
| N10 | C16 | 1.411412 |
| N11 | C14 | 1.303580 |
| N12 | C15 | 1.318083 |
| N12 | C14 | 1.332205 |
| N13 | C23 | 1.332888 |
| N13 | C18 | 1.292988 |
| C15 | C20 | 1.401021 |
| C16 | C19 | 1.394433 |
| C16 | C17 | 1.396534 |
| C17 | C25 | 1.492191 |
| C17 | C21 | 1.389841 |
| C19 | C22 | 1.383781 |
| C20 | C23 | 1.358147 |
| C20 | H30 | 1.078918 |
| C21 | H31 | 1.080885 |
| C21 | C24 | 1.384720 |
| C22 | C24 | 1.383534 |
| C22 | H32 | 1.081137 |
| C24 | H33 | 1.080765 |
| C26 | H34 | 1.089712 |
| C26 | C27 | 1.503691 |
| C26 | H35 | 1.089952 |
| C27 | H38 | 1.089413 |
| C27 | H36 | 1.089373 |
| C27 | H37 | 1.089290 |
| C28 | H40 | 1.085561 |
| C28 | H39 | 1.089147 |
| C28 | H41 | 1.089301 |
Solvation input
| CPCM Dielectric | -0.05598555Eh |
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 | -2187.70402912 | Eh |
| Nuclear Repulsion | 3166.87894930 | Eh |
| Electronic Energy | -5354.58297842 | Eh |
| One Electron Energy | -9304.24701610 | Eh |
| Two Electron Energy | 3949.66403767 | Eh |
| Potential Energy | -4368.77087132 | Eh |
| Kinetic Energy | 2181.06684220 | Eh |
| Virial Ratio | 2.00304309 | |
| Dispersion correction | -0.023163558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.19052 | -1.16736 | -1.35788 |
| y | -4.71938 | 6.53308 | 1.81370 |
| z | 4.40357 | -7.32996 | -2.92638 |
| μ [Debye] | 9.40709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70402912 | Eh |
| Final Single Point Energy | -2187.72719268 | |
| CPCM Dielectric | -0.05598555 | Eh |
| Nuclear Repulsion | 3166.8789493 | Eh |
| Dispersion correction | -0.023163558 | Eh |
Report data
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