GENERAL INFO
| Title: | chlorimuron_methyl_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427544 |
| 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 | 1.719746 |
| S2 | C13 | 1.772941 |
| S2 | N9 | 1.662360 |
| S2 | O5 | 1.451282 |
| S2 | O4 | 1.447164 |
| O3 | C21 | 1.444129 |
| O3 | C19 | 1.314491 |
| O6 | C19 | 1.205711 |
| O7 | C20 | 1.213199 |
| O8 | C27 | 1.429530 |
| O8 | C24 | 1.314521 |
| N9 | C20 | 1.367473 |
| N9 | H30 | 1.027116 |
| N10 | C20 | 1.375800 |
| N10 | C22 | 1.375057 |
| N10 | H33 | 1.011931 |
| N11 | C22 | 1.324894 |
| N11 | C24 | 1.322428 |
| N12 | C22 | 1.322073 |
| N12 | C26 | 1.319348 |
| C13 | C14 | 1.396820 |
| C13 | C15 | 1.385667 |
| C14 | C19 | 1.492992 |
| C14 | C16 | 1.387481 |
| C15 | C17 | 1.387378 |
| C15 | H28 | 1.079902 |
| C16 | C18 | 1.388350 |
| C16 | H29 | 1.081577 |
| C17 | C18 | 1.384070 |
| C17 | H31 | 1.080829 |
| C18 | H32 | 1.081187 |
| C21 | C23 | 1.505672 |
| C21 | H34 | 1.091334 |
| C21 | H35 | 1.090716 |
| C23 | H38 | 1.089845 |
| C23 | H37 | 1.089790 |
| C23 | H36 | 1.089479 |
| C24 | C25 | 1.396743 |
| C25 | C26 | 1.372503 |
| C25 | H39 | 1.079004 |
| C27 | H41 | 1.089612 |
| C27 | H40 | 1.089286 |
| C27 | H42 | 1.085903 |
Solvation input
| CPCM Dielectric | -0.04552628Eh |
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 | -2109.58482325 | Eh |
| Nuclear Repulsion | 2966.39870105 | Eh |
| Electronic Energy | -5075.98352429 | Eh |
| One Electron Energy | -8795.64406101 | Eh |
| Two Electron Energy | 3719.66053672 | Eh |
| Potential Energy | -4212.60909630 | Eh |
| Kinetic Energy | 2103.02427305 | Eh |
| Virial Ratio | 2.00311958 | |
| Dispersion correction | -0.023995095 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.35889 | -26.64328 | 0.71560 |
| y | 21.91677 | -19.55948 | 2.35728 |
| z | -1.49781 | -0.72862 | -2.22643 |
| μ [Debye] | 8.44010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58482325 | Eh |
| Final Single Point Energy | -2109.60881834 | |
| CPCM Dielectric | -0.04552628 | Eh |
| Nuclear Repulsion | 2966.39870105 | Eh |
| Dispersion correction | -0.023995095 | Eh |
Report data
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