GENERAL INFO
| Title: | metsulfuron-methyl_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426216 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H15N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C13 | 1.774199 |
| S1 | N8 | 1.665478 |
| S1 | O2 | 1.451259 |
| S1 | O3 | 1.446073 |
| O4 | C24 | 1.431671 |
| O4 | C19 | 1.314932 |
| O5 | C19 | 1.204422 |
| O6 | C20 | 1.210321 |
| O7 | C26 | 1.428305 |
| O7 | C23 | 1.309321 |
| N8 | C20 | 1.366943 |
| N8 | H28 | 1.027682 |
| N9 | C20 | 1.381113 |
| N9 | C21 | 1.367980 |
| N9 | H41 | 1.013074 |
| N10 | C22 | 1.329283 |
| N10 | C21 | 1.323722 |
| N11 | C21 | 1.324449 |
| N11 | C23 | 1.323470 |
| N12 | C22 | 1.325835 |
| N12 | C23 | 1.322972 |
| C13 | C14 | 1.396283 |
| C13 | C15 | 1.385821 |
| C14 | C19 | 1.494289 |
| C14 | C16 | 1.387951 |
| C15 | C17 | 1.386656 |
| C15 | H27 | 1.080389 |
| C16 | C18 | 1.387654 |
| C16 | H29 | 1.082228 |
| C17 | C18 | 1.383711 |
| C17 | H30 | 1.081367 |
| C18 | H31 | 1.081680 |
| C22 | C25 | 1.487110 |
| C24 | H36 | 1.089972 |
| C24 | H40 | 1.089880 |
| C24 | H35 | 1.086159 |
| C25 | H33 | 1.092826 |
| C25 | H32 | 1.088162 |
| C25 | H34 | 1.087482 |
| C26 | H39 | 1.090088 |
| C26 | H38 | 1.089742 |
| C26 | H37 | 1.086695 |
Solvation input
| CPCM Dielectric | -0.04351709Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1666.04042147 | Eh |
| Nuclear Repulsion | 2698.46235835 | Eh |
| Electronic Energy | -4364.50277983 | Eh |
| One Electron Energy | -7647.92917859 | Eh |
| Two Electron Energy | 3283.42639876 | Eh |
| Potential Energy | -3326.12957636 | Eh |
| Kinetic Energy | 1660.08915489 | Eh |
| Virial Ratio | 2.00358491 | |
| Dispersion correction | -0.022591901 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.30226 | 5.40854 | 0.10629 |
| y | -8.86328 | 7.81566 | -1.04762 |
| z | -9.14280 | 6.68761 | -2.45519 |
| μ [Debye] | 6.79033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04042147 | Eh |
| Final Single Point Energy | -1666.06301337 | |
| CPCM Dielectric | -0.04351709 | Eh |
| Nuclear Repulsion | 2698.46235835 | Eh |
| Dispersion correction | -0.022591901 | Eh |
Report data
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