GENERAL INFO
| Title: | chlorimuron_methyl_CONF26_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427535 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H15ClN4O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C26 | 1.719444 |
| S2 | C13 | 1.774524 |
| S2 | N9 | 1.663952 |
| S2 | O4 | 1.451877 |
| S2 | O5 | 1.447133 |
| O3 | C21 | 1.444113 |
| O3 | C19 | 1.314434 |
| O6 | C19 | 1.206005 |
| O7 | C20 | 1.213080 |
| O8 | C27 | 1.429005 |
| O8 | C24 | 1.315029 |
| N9 | C20 | 1.368851 |
| N9 | H30 | 1.028049 |
| N10 | C22 | 1.376203 |
| N10 | C20 | 1.375276 |
| N10 | H33 | 1.011855 |
| N11 | C22 | 1.324165 |
| N11 | C24 | 1.321376 |
| N12 | C22 | 1.321493 |
| N12 | C26 | 1.319623 |
| C13 | C14 | 1.396945 |
| C13 | C15 | 1.385604 |
| C14 | C19 | 1.492997 |
| C14 | C16 | 1.387623 |
| C15 | C17 | 1.387037 |
| C15 | H28 | 1.079770 |
| C16 | C18 | 1.388085 |
| C16 | H29 | 1.081427 |
| C17 | C18 | 1.384020 |
| C17 | H31 | 1.080754 |
| C18 | H32 | 1.081041 |
| C21 | C23 | 1.505580 |
| C21 | H35 | 1.091662 |
| C21 | H34 | 1.091005 |
| C23 | H37 | 1.090206 |
| C23 | H38 | 1.090156 |
| C23 | H36 | 1.089714 |
| C24 | C25 | 1.396883 |
| C25 | C26 | 1.372741 |
| C25 | H39 | 1.079047 |
| C27 | H40 | 1.089690 |
| C27 | H42 | 1.089567 |
| C27 | H41 | 1.085794 |
Solvation input
| CPCM Dielectric | -0.04498185Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.58334562 | Eh |
| Nuclear Repulsion | 3000.84747675 | Eh |
| Electronic Energy | -5110.43082237 | Eh |
| One Electron Energy | -8864.57736151 | Eh |
| Two Electron Energy | 3754.14653914 | Eh |
| Potential Energy | -4212.62049894 | Eh |
| Kinetic Energy | 2103.03715333 | Eh |
| Virial Ratio | 2.00311273 | |
| Dispersion correction | -0.024799242 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.42752 | -23.39381 | 0.03371 |
| y | 20.75510 | -18.39105 | 2.36405 |
| z | 4.28103 | -1.96652 | 2.31451 |
| μ [Debye] | 8.40979 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58334562 | Eh |
| Final Single Point Energy | -2109.60814486 | |
| CPCM Dielectric | -0.04498185 | Eh |
| Nuclear Repulsion | 3000.84747675 | Eh |
| Dispersion correction | -0.024799242 | Eh |
Report data
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