GENERAL INFO
| Title: | chlorimuron_methyl_CONF27_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427534 |
| 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 | 1.719931 |
| S2 | C13 | 1.775031 |
| S2 | N9 | 1.663293 |
| S2 | O5 | 1.452095 |
| S2 | O4 | 1.447292 |
| O3 | C21 | 1.443876 |
| O3 | C19 | 1.314937 |
| O6 | C19 | 1.206004 |
| O7 | C20 | 1.212841 |
| O8 | C27 | 1.428804 |
| O8 | C24 | 1.315013 |
| N9 | C20 | 1.369439 |
| N9 | H30 | 1.028220 |
| N10 | C22 | 1.376510 |
| N10 | C20 | 1.375704 |
| N10 | H33 | 1.011855 |
| N11 | C22 | 1.324077 |
| N11 | C24 | 1.321390 |
| N12 | C22 | 1.321744 |
| N12 | C26 | 1.319674 |
| C13 | C14 | 1.397844 |
| C13 | C15 | 1.385395 |
| C14 | C19 | 1.492645 |
| C14 | C16 | 1.387654 |
| C15 | C17 | 1.387347 |
| C15 | H28 | 1.079811 |
| C16 | C18 | 1.388199 |
| C16 | H29 | 1.081558 |
| C17 | C18 | 1.383582 |
| C17 | H31 | 1.080756 |
| C18 | H32 | 1.081139 |
| C21 | C23 | 1.505749 |
| C21 | H34 | 1.091678 |
| C21 | H35 | 1.091296 |
| C23 | H38 | 1.090224 |
| C23 | H37 | 1.090100 |
| C23 | H36 | 1.089670 |
| C24 | C25 | 1.396818 |
| C25 | C26 | 1.372610 |
| C25 | H39 | 1.079012 |
| C27 | H40 | 1.089762 |
| C27 | H41 | 1.089586 |
| C27 | H42 | 1.085807 |
Solvation input
| CPCM Dielectric | -0.04476803Eh |
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 | -2109.58284899 | Eh |
| Nuclear Repulsion | 3005.81643419 | Eh |
| Electronic Energy | -5115.39928318 | Eh |
| One Electron Energy | -8874.51062274 | Eh |
| Two Electron Energy | 3759.11133955 | Eh |
| Potential Energy | -4212.61592913 | Eh |
| Kinetic Energy | 2103.03308014 | Eh |
| Virial Ratio | 2.00311444 | |
| Dispersion correction | -0.024900030 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.06449 | -22.74071 | 0.32378 |
| y | 20.52100 | -18.16702 | 2.35397 |
| z | -1.26126 | -1.06973 | -2.33100 |
| μ [Debye] | 8.46062 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58284899 | Eh |
| Final Single Point Energy | -2109.60774902 | |
| CPCM Dielectric | -0.04476803 | Eh |
| Nuclear Repulsion | 3005.81643419 | Eh |
| Dispersion correction | -0.024900030 | Eh |
Report data
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