GENERAL INFO
| Title: | chlorimuron_methyl_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427567 |
| 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 | 1.720809 |
| S2 | C13 | 1.775985 |
| S2 | N9 | 1.663517 |
| S2 | O4 | 1.450414 |
| S2 | O5 | 1.445814 |
| O3 | C21 | 1.441245 |
| O3 | C19 | 1.314740 |
| O6 | C19 | 1.204620 |
| O7 | C20 | 1.210777 |
| O8 | C27 | 1.428643 |
| O8 | C24 | 1.312789 |
| N9 | C20 | 1.368336 |
| N9 | H30 | 1.027274 |
| N10 | C20 | 1.378670 |
| N10 | C22 | 1.373922 |
| N10 | H33 | 1.012154 |
| N11 | C22 | 1.325027 |
| N11 | C24 | 1.321262 |
| N12 | C22 | 1.321497 |
| N12 | C26 | 1.318126 |
| C13 | C14 | 1.396952 |
| C13 | C15 | 1.385629 |
| C14 | C19 | 1.493576 |
| C14 | C16 | 1.388299 |
| C15 | C17 | 1.386953 |
| C15 | H28 | 1.079914 |
| C16 | C18 | 1.387816 |
| C16 | H29 | 1.081693 |
| C17 | C18 | 1.383873 |
| C17 | H31 | 1.081168 |
| C18 | H32 | 1.081500 |
| C21 | C23 | 1.505785 |
| C21 | H35 | 1.091425 |
| C21 | H34 | 1.091215 |
| C23 | H37 | 1.090015 |
| C23 | H36 | 1.089961 |
| C23 | H38 | 1.089920 |
| C24 | C25 | 1.397643 |
| C25 | C26 | 1.373572 |
| C25 | H39 | 1.079097 |
| C27 | H42 | 1.090192 |
| C27 | H40 | 1.089564 |
| C27 | H41 | 1.086641 |
Solvation input
| CPCM Dielectric | -0.03652647Eh |
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 | -2109.58861050 | Eh |
| Nuclear Repulsion | 2984.87502139 | Eh |
| Electronic Energy | -5094.46363189 | Eh |
| One Electron Energy | -8832.48190717 | Eh |
| Two Electron Energy | 3738.01827528 | Eh |
| Potential Energy | -4212.63448407 | Eh |
| Kinetic Energy | 2103.04587358 | Eh |
| Virial Ratio | 2.00311108 | |
| Dispersion correction | -0.024348073 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.51763 | -24.37692 | 0.14071 |
| y | 21.41633 | -19.17723 | 2.23910 |
| z | 5.11238 | -2.91511 | 2.19727 |
| μ [Debye] | 7.98196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.5886105 | Eh |
| Final Single Point Energy | -2109.61295857 | |
| CPCM Dielectric | -0.03652647 | Eh |
| Nuclear Repulsion | 2984.87502139 | Eh |
| Dispersion correction | -0.024348073 | Eh |
Report data
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