GENERAL INFO
| Title: | metsulfuron-methyl_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426197 |
| 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 | 1.775558 |
| S1 | N8 | 1.663891 |
| S1 | O2 | 1.452046 |
| S1 | O3 | 1.446617 |
| O4 | C24 | 1.429728 |
| O4 | C19 | 1.316709 |
| O5 | C19 | 1.203053 |
| O6 | C20 | 1.210491 |
| O7 | C26 | 1.429077 |
| O7 | C23 | 1.309439 |
| N8 | C20 | 1.364514 |
| N8 | H28 | 1.027928 |
| N9 | C20 | 1.382347 |
| N9 | C21 | 1.367147 |
| N9 | H41 | 1.013029 |
| N10 | C22 | 1.330539 |
| N10 | C21 | 1.322243 |
| N11 | C21 | 1.326018 |
| N11 | C23 | 1.322203 |
| N12 | C22 | 1.325192 |
| N12 | C23 | 1.323822 |
| C13 | C14 | 1.396758 |
| C13 | C15 | 1.387015 |
| C14 | C19 | 1.494129 |
| C14 | C16 | 1.388843 |
| C15 | C17 | 1.386279 |
| C15 | H27 | 1.080304 |
| C16 | C18 | 1.387045 |
| C16 | H29 | 1.082060 |
| C17 | C18 | 1.384407 |
| C17 | H30 | 1.081419 |
| C18 | H31 | 1.081715 |
| C22 | C25 | 1.486820 |
| C24 | H35 | 1.090131 |
| C24 | H36 | 1.089817 |
| C24 | H40 | 1.085880 |
| C25 | H32 | 1.092480 |
| C25 | H34 | 1.088838 |
| C25 | H33 | 1.087033 |
| C26 | H37 | 1.090026 |
| C26 | H39 | 1.089604 |
| C26 | H38 | 1.086532 |
Solvation input
| CPCM Dielectric | -0.04775477Eh |
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 | -1666.03939694 | Eh |
| Nuclear Repulsion | 2704.66564159 | Eh |
| Electronic Energy | -4370.70503853 | Eh |
| One Electron Energy | -7658.73386335 | Eh |
| Two Electron Energy | 3288.02882482 | Eh |
| Potential Energy | -3326.13284441 | Eh |
| Kinetic Energy | 1660.09344748 | Eh |
| Virial Ratio | 2.00358170 | |
| Dispersion correction | -0.023639964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.18959 | 7.79456 | -1.39503 |
| y | -4.87657 | 5.26387 | 0.38730 |
| z | -7.27492 | 5.26453 | -2.01039 |
| μ [Debye] | 6.29720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03939694 | Eh |
| Final Single Point Energy | -1666.0630369 | |
| CPCM Dielectric | -0.04775477 | Eh |
| Nuclear Repulsion | 2704.66564159 | Eh |
| Dispersion correction | -0.023639964 | Eh |
Report data
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