GENERAL INFO
| Title: | chlorimuron_methyl_CONF62_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427524 |
| 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 | 1.717138 |
| S2 | C13 | 1.770012 |
| S2 | N9 | 1.661484 |
| S2 | O5 | 1.452286 |
| S2 | O4 | 1.446963 |
| O3 | C21 | 1.444946 |
| O3 | C19 | 1.315132 |
| O6 | C19 | 1.204281 |
| O7 | C20 | 1.212636 |
| O8 | C27 | 1.429016 |
| O8 | C24 | 1.315054 |
| N9 | C20 | 1.368377 |
| N9 | H30 | 1.030715 |
| N10 | C22 | 1.376168 |
| N10 | C20 | 1.375103 |
| N10 | H33 | 1.011718 |
| N11 | C22 | 1.324974 |
| N11 | C24 | 1.318085 |
| N12 | C26 | 1.323308 |
| N12 | C22 | 1.320351 |
| C13 | C14 | 1.395900 |
| C13 | C15 | 1.385457 |
| C14 | C19 | 1.496522 |
| C14 | C16 | 1.386534 |
| C15 | C17 | 1.386938 |
| C15 | H28 | 1.080238 |
| C16 | C18 | 1.388713 |
| C16 | H29 | 1.081906 |
| C17 | C18 | 1.384868 |
| C17 | H31 | 1.080839 |
| C18 | H32 | 1.081205 |
| C21 | C23 | 1.509162 |
| C21 | H35 | 1.090993 |
| C21 | H34 | 1.087648 |
| C23 | H37 | 1.090789 |
| C23 | H38 | 1.090074 |
| C23 | H36 | 1.088947 |
| C24 | C25 | 1.403570 |
| C25 | C26 | 1.367048 |
| C25 | H39 | 1.079170 |
| C27 | H41 | 1.089084 |
| C27 | H40 | 1.089011 |
| C27 | H42 | 1.085780 |
Solvation input
| CPCM Dielectric | -0.04693573Eh |
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 | -2109.58097156 | Eh |
| Nuclear Repulsion | 3008.14232982 | Eh |
| Electronic Energy | -5117.72330138 | Eh |
| One Electron Energy | -8880.29389872 | Eh |
| Two Electron Energy | 3762.57059734 | Eh |
| Potential Energy | -4212.62478145 | Eh |
| Kinetic Energy | 2103.04380989 | Eh |
| Virial Ratio | 2.00310843 | |
| Dispersion correction | -0.024145945 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.26826 | -8.96860 | -0.70034 |
| y | 15.10721 | -11.60499 | 3.50222 |
| z | -8.27235 | 6.21477 | -2.05758 |
| μ [Debye] | 10.47691 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58097156 | Eh |
| Final Single Point Energy | -2109.60511751 | |
| CPCM Dielectric | -0.04693573 | Eh |
| Nuclear Repulsion | 3008.14232982 | Eh |
| Dispersion correction | -0.024145945 | Eh |
Report data
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