GENERAL INFO
| Title: | chlorimuron_methyl_CONF77_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427515 |
| 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 | 1.718296 |
| S2 | C13 | 1.775021 |
| S2 | N9 | 1.664643 |
| S2 | O5 | 1.451025 |
| S2 | O4 | 1.447886 |
| O3 | C21 | 1.441306 |
| O3 | C19 | 1.314861 |
| O6 | C19 | 1.205594 |
| O7 | C20 | 1.213038 |
| O8 | C27 | 1.429098 |
| O8 | C24 | 1.314206 |
| N9 | C20 | 1.366503 |
| N9 | H30 | 1.025726 |
| N10 | C20 | 1.375385 |
| N10 | C22 | 1.374001 |
| N10 | H33 | 1.011815 |
| N11 | C22 | 1.325204 |
| N11 | C24 | 1.317308 |
| N12 | C26 | 1.325577 |
| N12 | C22 | 1.322366 |
| C13 | C14 | 1.397677 |
| C13 | C15 | 1.386832 |
| C14 | C19 | 1.492998 |
| C14 | C16 | 1.388338 |
| C15 | C17 | 1.386236 |
| C15 | H28 | 1.079513 |
| C16 | C18 | 1.386976 |
| C16 | H29 | 1.081548 |
| C17 | C18 | 1.384145 |
| C17 | H31 | 1.080819 |
| C18 | H32 | 1.081059 |
| C21 | C23 | 1.508891 |
| C21 | H34 | 1.089862 |
| C21 | H35 | 1.087831 |
| C23 | H36 | 1.090175 |
| C23 | H38 | 1.089789 |
| C23 | H37 | 1.089333 |
| C24 | C25 | 1.403579 |
| C25 | C26 | 1.365984 |
| C25 | H39 | 1.079009 |
| C27 | H41 | 1.089103 |
| C27 | H40 | 1.088953 |
| C27 | H42 | 1.085754 |
Solvation input
| CPCM Dielectric | -0.04980769Eh |
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 | -2109.58202042 | Eh |
| Nuclear Repulsion | 2992.68734587 | Eh |
| Electronic Energy | -5102.26936628 | Eh |
| One Electron Energy | -8847.93199105 | Eh |
| Two Electron Energy | 3745.66262477 | Eh |
| Potential Energy | -4212.61752749 | Eh |
| Kinetic Energy | 2103.03550707 | Eh |
| Virial Ratio | 2.00311289 | |
| Dispersion correction | -0.024278496 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.98604 | -7.90778 | -1.92174 |
| y | 14.70314 | -11.48619 | 3.21695 |
| z | -10.36425 | 7.20517 | -3.15908 |
| μ [Debye] | 12.45783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58202042 | Eh |
| Final Single Point Energy | -2109.60629891 | |
| CPCM Dielectric | -0.04980769 | Eh |
| Nuclear Repulsion | 2992.68734587 | Eh |
| Dispersion correction | -0.024278496 | Eh |
Report data
This HTML file
