GENERAL INFO
| Title: | chlorimuron_methyl_CONF73_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427518 |
| 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 | 1.717708 |
| S2 | C13 | 1.774507 |
| S2 | N9 | 1.664367 |
| S2 | O4 | 1.451573 |
| S2 | O5 | 1.447481 |
| O3 | C21 | 1.442140 |
| O3 | C19 | 1.314859 |
| O6 | C19 | 1.204890 |
| O7 | C20 | 1.213044 |
| O8 | C27 | 1.428908 |
| O8 | C24 | 1.313807 |
| N9 | C20 | 1.365515 |
| N9 | H30 | 1.026023 |
| N10 | C20 | 1.375279 |
| N10 | C22 | 1.374098 |
| N10 | H33 | 1.011849 |
| N11 | C22 | 1.325434 |
| N11 | C24 | 1.317274 |
| N12 | C26 | 1.325864 |
| N12 | C22 | 1.322528 |
| C13 | C14 | 1.396979 |
| C13 | C15 | 1.386523 |
| C14 | C19 | 1.493488 |
| C14 | C16 | 1.388000 |
| C15 | C17 | 1.386185 |
| C15 | H28 | 1.079465 |
| C16 | C18 | 1.386901 |
| C16 | H29 | 1.081399 |
| C17 | C18 | 1.384182 |
| C17 | H31 | 1.080579 |
| C18 | H32 | 1.081056 |
| C21 | C23 | 1.507151 |
| C21 | H34 | 1.090570 |
| C21 | H35 | 1.088251 |
| C23 | H36 | 1.089954 |
| C23 | H38 | 1.089762 |
| C23 | H37 | 1.089619 |
| C24 | C25 | 1.403636 |
| C25 | C26 | 1.365864 |
| C25 | H39 | 1.078816 |
| C27 | H42 | 1.088800 |
| C27 | H41 | 1.088719 |
| C27 | H40 | 1.085624 |
Solvation input
| CPCM Dielectric | -0.05046428Eh |
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 | -2109.58151515 | Eh |
| Nuclear Repulsion | 3019.86541120 | Eh |
| Electronic Energy | -5129.44692635 | Eh |
| One Electron Energy | -8902.12915389 | Eh |
| Two Electron Energy | 3772.68222754 | Eh |
| Potential Energy | -4212.62791122 | Eh |
| Kinetic Energy | 2103.04639606 | Eh |
| Virial Ratio | 2.00310745 | |
| Dispersion correction | -0.025881833 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.97047 | 1.16463 | -3.80584 |
| y | -1.69136 | 1.68571 | -0.00566 |
| z | 18.90039 | -15.61358 | 3.28681 |
| μ [Debye] | 12.78186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58151515 | Eh |
| Final Single Point Energy | -2109.60739698 | |
| CPCM Dielectric | -0.05046428 | Eh |
| Nuclear Repulsion | 3019.8654112 | Eh |
| Dispersion correction | -0.025881833 | Eh |
Report data
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