GENERAL INFO
| Title: | chlorimuron_methyl_CONF74_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427517 |
| 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 | 1.717712 |
| S2 | C13 | 1.774591 |
| S2 | N9 | 1.664022 |
| S2 | O5 | 1.451840 |
| S2 | O4 | 1.447513 |
| O3 | C21 | 1.442186 |
| O3 | C19 | 1.315014 |
| O6 | C19 | 1.205124 |
| O7 | C20 | 1.212974 |
| O8 | C27 | 1.429263 |
| O8 | C24 | 1.313664 |
| N9 | C20 | 1.365878 |
| N9 | H30 | 1.026440 |
| N10 | C20 | 1.375935 |
| N10 | C22 | 1.374305 |
| N10 | H33 | 1.011957 |
| N11 | C22 | 1.325347 |
| N11 | C24 | 1.317575 |
| N12 | C26 | 1.326011 |
| N12 | C22 | 1.322674 |
| C13 | C14 | 1.396899 |
| C13 | C15 | 1.386928 |
| C14 | C19 | 1.493664 |
| C14 | C16 | 1.388173 |
| C15 | C17 | 1.386248 |
| C15 | H28 | 1.079518 |
| C16 | C18 | 1.387234 |
| C16 | H29 | 1.081590 |
| C17 | C18 | 1.384479 |
| C17 | H31 | 1.080931 |
| C18 | H32 | 1.081096 |
| C21 | C23 | 1.507186 |
| C21 | H35 | 1.090321 |
| C21 | H34 | 1.088080 |
| C23 | H38 | 1.089741 |
| C23 | H36 | 1.089718 |
| C23 | H37 | 1.089602 |
| C24 | C25 | 1.404004 |
| C25 | C26 | 1.365912 |
| C25 | H39 | 1.078993 |
| C27 | H40 | 1.089085 |
| C27 | H42 | 1.089035 |
| C27 | H41 | 1.085818 |
Solvation input
| CPCM Dielectric | -0.05066239Eh |
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 | -2109.58146667 | Eh |
| Nuclear Repulsion | 3024.31039617 | Eh |
| Electronic Energy | -5133.89186284 | Eh |
| One Electron Energy | -8911.00098776 | Eh |
| Two Electron Energy | 3777.10912492 | Eh |
| Potential Energy | -4212.61602329 | Eh |
| Kinetic Energy | 2103.03455662 | Eh |
| Virial Ratio | 2.00311308 | |
| Dispersion correction | -0.026051739 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.57681 | -6.36624 | -1.78942 |
| y | 16.02780 | -12.32028 | 3.70752 |
| z | -11.25956 | 8.25943 | -3.00013 |
| μ [Debye] | 12.94784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58146667 | Eh |
| Final Single Point Energy | -2109.60751841 | |
| CPCM Dielectric | -0.05066239 | Eh |
| Nuclear Repulsion | 3024.31039617 | Eh |
| Dispersion correction | -0.026051739 | Eh |
Report data
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