GENERAL INFO
| Title: | chlorimuron_methyl_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427550 |
| 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 | 1.719078 |
| S2 | C13 | 1.778798 |
| S2 | N9 | 1.668300 |
| S2 | O5 | 1.450136 |
| S2 | O4 | 1.446625 |
| O3 | C21 | 1.439290 |
| O3 | C19 | 1.315124 |
| O6 | C19 | 1.203766 |
| O7 | C20 | 1.210906 |
| O8 | C27 | 1.428150 |
| O8 | C24 | 1.312554 |
| N9 | C20 | 1.365970 |
| N9 | H30 | 1.024582 |
| N10 | C20 | 1.377721 |
| N10 | C22 | 1.371729 |
| N10 | H33 | 1.011969 |
| N11 | C22 | 1.325321 |
| N11 | C24 | 1.316361 |
| N12 | C26 | 1.325405 |
| N12 | C22 | 1.322948 |
| C13 | C14 | 1.398255 |
| C13 | C15 | 1.387274 |
| C14 | C19 | 1.493622 |
| C14 | C16 | 1.388949 |
| C15 | C17 | 1.386355 |
| C15 | H28 | 1.079701 |
| C16 | C18 | 1.386741 |
| C16 | H29 | 1.081780 |
| C17 | C18 | 1.384134 |
| C17 | H31 | 1.081468 |
| C18 | H32 | 1.081526 |
| C21 | C23 | 1.507697 |
| C21 | H35 | 1.089539 |
| C21 | H34 | 1.088681 |
| C23 | H37 | 1.090389 |
| C23 | H36 | 1.090237 |
| C23 | H38 | 1.090141 |
| C24 | C25 | 1.403970 |
| C25 | C26 | 1.367238 |
| C25 | H39 | 1.079287 |
| C27 | H41 | 1.089814 |
| C27 | H40 | 1.089797 |
| C27 | H42 | 1.086416 |
Solvation input
| CPCM Dielectric | -0.04055967Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.58601700 | Eh |
| Nuclear Repulsion | 3011.54862849 | Eh |
| Electronic Energy | -5121.13464549 | Eh |
| One Electron Energy | -8885.38492499 | Eh |
| Two Electron Energy | 3764.25027950 | Eh |
| Potential Energy | -4212.62267035 | Eh |
| Kinetic Energy | 2103.03665334 | Eh |
| Virial Ratio | 2.00311424 | |
| Dispersion correction | -0.025352215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.02124 | -6.77040 | -1.74916 |
| y | 15.18136 | -11.86587 | 3.31549 |
| z | -10.27690 | 7.44908 | -2.82782 |
| μ [Debye] | 11.93525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.586017 | Eh |
| Final Single Point Energy | -2109.61136922 | |
| CPCM Dielectric | -0.04055967 | Eh |
| Nuclear Repulsion | 3011.54862849 | Eh |
| Dispersion correction | -0.025352215 | Eh |
Report data
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