GENERAL INFO
| Title: | chlorimuron_methyl_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427557 |
| 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 | 1.720731 |
| S2 | C13 | 1.770855 |
| S2 | N9 | 1.664951 |
| S2 | O4 | 1.452168 |
| S2 | O5 | 1.446942 |
| O3 | C21 | 1.440012 |
| O3 | C19 | 1.315961 |
| O6 | C19 | 1.203108 |
| O7 | C20 | 1.209903 |
| O8 | C27 | 1.427265 |
| O8 | C24 | 1.313318 |
| N9 | C20 | 1.368025 |
| N9 | H30 | 1.025999 |
| N10 | C20 | 1.379096 |
| N10 | C22 | 1.373008 |
| N10 | H33 | 1.012394 |
| N11 | C22 | 1.326667 |
| N11 | C24 | 1.322380 |
| N12 | C22 | 1.320924 |
| N12 | C26 | 1.318287 |
| C13 | C14 | 1.394992 |
| C13 | C15 | 1.387161 |
| C14 | C19 | 1.495371 |
| C14 | C16 | 1.388643 |
| C15 | C17 | 1.385623 |
| C15 | H28 | 1.079957 |
| C16 | C18 | 1.386913 |
| C16 | H29 | 1.082006 |
| C17 | C18 | 1.385002 |
| C17 | H31 | 1.081222 |
| C18 | H32 | 1.081571 |
| C21 | C23 | 1.506029 |
| C21 | H34 | 1.092520 |
| C21 | H35 | 1.091405 |
| C23 | H37 | 1.090218 |
| C23 | H38 | 1.089898 |
| C23 | H36 | 1.089475 |
| C24 | C25 | 1.396875 |
| C25 | C26 | 1.373919 |
| C25 | H39 | 1.079304 |
| C27 | H41 | 1.090750 |
| C27 | H40 | 1.090085 |
| C27 | H42 | 1.086112 |
Solvation input
| CPCM Dielectric | -0.04025471Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.58641092 | Eh |
| Nuclear Repulsion | 2997.81192791 | Eh |
| Electronic Energy | -5107.39833884 | Eh |
| One Electron Energy | -8857.15139376 | Eh |
| Two Electron Energy | 3749.75305492 | Eh |
| Potential Energy | -4212.62533616 | Eh |
| Kinetic Energy | 2103.03892524 | Eh |
| Virial Ratio | 2.00311334 | |
| Dispersion correction | -0.025958334 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.00162 | -18.29365 | -1.29203 |
| y | 13.47981 | -12.48075 | 0.99906 |
| z | 5.55293 | -3.88860 | 1.66433 |
| μ [Debye] | 5.92706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58641092 | Eh |
| Final Single Point Energy | -2109.61236926 | |
| CPCM Dielectric | -0.04025471 | Eh |
| Nuclear Repulsion | 2997.81192791 | Eh |
| Dispersion correction | -0.025958334 | Eh |
Report data
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