GENERAL INFO
| Title: | chlorimuron_methyl_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427559 |
| 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 | 1.717504 |
| S2 | C13 | 1.772630 |
| S2 | N9 | 1.663149 |
| S2 | O5 | 1.451382 |
| S2 | O4 | 1.445474 |
| O3 | C21 | 1.442363 |
| O3 | C19 | 1.313752 |
| O6 | C19 | 1.203533 |
| O7 | C20 | 1.211225 |
| O8 | C27 | 1.427216 |
| O8 | C24 | 1.313960 |
| N9 | C20 | 1.367693 |
| N9 | H30 | 1.029832 |
| N10 | C20 | 1.378713 |
| N10 | C22 | 1.374638 |
| N10 | H33 | 1.011963 |
| N11 | C22 | 1.325026 |
| N11 | C24 | 1.317618 |
| N12 | C26 | 1.321883 |
| N12 | C22 | 1.320604 |
| C13 | C14 | 1.394863 |
| C13 | C15 | 1.385260 |
| C14 | C19 | 1.496345 |
| C14 | C16 | 1.387060 |
| C15 | C17 | 1.386544 |
| C15 | H28 | 1.080126 |
| C16 | C18 | 1.388188 |
| C16 | H29 | 1.081913 |
| C17 | C18 | 1.384710 |
| C17 | H31 | 1.081137 |
| C18 | H32 | 1.081516 |
| C21 | C23 | 1.505530 |
| C21 | H34 | 1.091645 |
| C21 | H35 | 1.091594 |
| C23 | H38 | 1.089933 |
| C23 | H37 | 1.089848 |
| C23 | H36 | 1.089790 |
| C24 | C25 | 1.403722 |
| C25 | C26 | 1.368114 |
| C25 | H39 | 1.079182 |
| C27 | H40 | 1.089845 |
| C27 | H42 | 1.089778 |
| C27 | H41 | 1.086418 |
Solvation input
| CPCM Dielectric | -0.03885690Eh |
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 | -2109.58743435 | Eh |
| Nuclear Repulsion | 3000.78084734 | Eh |
| Electronic Energy | -5110.36828169 | Eh |
| One Electron Energy | -8865.37333032 | Eh |
| Two Electron Energy | 3755.00504863 | Eh |
| Potential Energy | -4212.64240418 | Eh |
| Kinetic Energy | 2103.05496984 | Eh |
| Virial Ratio | 2.00310618 | |
| Dispersion correction | -0.023727072 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.37101 | -10.99035 | -0.61934 |
| y | 13.62531 | -10.46742 | 3.15790 |
| z | -6.37333 | 4.14879 | -2.22454 |
| μ [Debye] | 9.94375 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58743435 | Eh |
| Final Single Point Energy | -2109.61116142 | |
| CPCM Dielectric | -0.0388569 | Eh |
| Nuclear Repulsion | 3000.78084734 | Eh |
| Dispersion correction | -0.023727072 | Eh |
Report data
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