GENERAL INFO
| Title: | chlorimuron_methyl_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427573 |
| 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 | 1.720981 |
| S2 | C13 | 1.773436 |
| S2 | N9 | 1.663048 |
| S2 | O5 | 1.451138 |
| S2 | O4 | 1.445423 |
| O3 | C21 | 1.441582 |
| O3 | C19 | 1.314063 |
| O6 | C19 | 1.204499 |
| O7 | C20 | 1.210727 |
| O8 | C27 | 1.428442 |
| O8 | C24 | 1.312723 |
| N9 | C20 | 1.368145 |
| N9 | H30 | 1.027126 |
| N10 | C20 | 1.377835 |
| N10 | C22 | 1.373798 |
| N10 | H33 | 1.012019 |
| N11 | C22 | 1.325147 |
| N11 | C24 | 1.321674 |
| N12 | C22 | 1.321551 |
| N12 | C26 | 1.318102 |
| C13 | C14 | 1.395629 |
| C13 | C15 | 1.385717 |
| C14 | C19 | 1.494768 |
| C14 | C16 | 1.387580 |
| C15 | C17 | 1.386822 |
| C15 | H28 | 1.080049 |
| C16 | C18 | 1.387823 |
| C16 | H29 | 1.081798 |
| C17 | C18 | 1.384207 |
| C17 | H31 | 1.081137 |
| C18 | H32 | 1.081510 |
| C21 | C23 | 1.505540 |
| C21 | H34 | 1.091080 |
| C21 | H35 | 1.090482 |
| C23 | H36 | 1.089530 |
| C23 | H37 | 1.089167 |
| C23 | H38 | 1.089124 |
| C24 | C25 | 1.397570 |
| C25 | C26 | 1.373369 |
| C25 | H39 | 1.079123 |
| C27 | H40 | 1.090178 |
| C27 | H42 | 1.089503 |
| C27 | H41 | 1.086467 |
Solvation input
| CPCM Dielectric | -0.03724347Eh |
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 | -2109.58925883 | Eh |
| Nuclear Repulsion | 2981.13304408 | Eh |
| Electronic Energy | -5090.72230290 | Eh |
| One Electron Energy | -8824.96032179 | Eh |
| Two Electron Energy | 3734.23801889 | Eh |
| Potential Energy | -4212.64095553 | Eh |
| Kinetic Energy | 2103.05169670 | Eh |
| Virial Ratio | 2.00310861 | |
| Dispersion correction | -0.024384970 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.03051 | -25.46542 | 0.56509 |
| y | 21.53627 | -19.33864 | 2.19763 |
| z | -0.98308 | -1.08860 | -2.07168 |
| μ [Debye] | 7.80989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58925883 | Eh |
| Final Single Point Energy | -2109.6136438 | |
| CPCM Dielectric | -0.03724347 | Eh |
| Nuclear Repulsion | 2981.13304408 | Eh |
| Dispersion correction | -0.024384970 | Eh |
Report data
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