GENERAL INFO
| Title: | metsulfuron-methyl_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429814 |
| 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 | 1.772462 |
| S1 | O3 | 1.445344 |
| S1 | O2 | 1.451716 |
| S1 | N8 | 1.665643 |
| O4 | C24 | 1.431928 |
| O4 | C19 | 1.313718 |
| O5 | C19 | 1.204247 |
| O6 | C20 | 1.210273 |
| O7 | C23 | 1.309007 |
| O7 | C26 | 1.428246 |
| N8 | C20 | 1.366313 |
| N8 | H28 | 1.028022 |
| N9 | H41 | 1.012985 |
| N9 | C20 | 1.380490 |
| N9 | C21 | 1.367892 |
| N10 | C22 | 1.330441 |
| N10 | C21 | 1.322190 |
| N11 | C23 | 1.322636 |
| N11 | C21 | 1.325939 |
| N12 | C22 | 1.324270 |
| N12 | C23 | 1.324536 |
| C13 | C15 | 1.385883 |
| C13 | C14 | 1.395033 |
| C14 | C16 | 1.387080 |
| C14 | C19 | 1.495188 |
| C15 | H27 | 1.080495 |
| C15 | C17 | 1.386143 |
| C16 | H29 | 1.082317 |
| C16 | C18 | 1.387920 |
| C17 | H30 | 1.081351 |
| C17 | C18 | 1.384289 |
| C18 | H31 | 1.081632 |
| C22 | C25 | 1.486947 |
| C24 | H36 | 1.085493 |
| C24 | H40 | 1.089714 |
| C24 | H35 | 1.089371 |
| C25 | H32 | 1.088928 |
| C25 | H33 | 1.092411 |
| C25 | H34 | 1.087080 |
| C26 | H37 | 1.089346 |
| C26 | H38 | 1.089918 |
| C26 | H39 | 1.086662 |
Solvation input
| CPCM Dielectric | -0.04354694Eh |
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 | -1666.04060816 | Eh |
| Nuclear Repulsion | 2697.11763667 | Eh |
| Electronic Energy | -4363.15824482 | Eh |
| One Electron Energy | -7645.16082504 | Eh |
| Two Electron Energy | 3282.00258022 | Eh |
| Potential Energy | -3326.14208135 | Eh |
| Kinetic Energy | 1660.10147319 | Eh |
| Virial Ratio | 2.00357757 | |
| Dispersion correction | -0.022754441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.22684 | 5.35252 | 0.12567 |
| y | -8.67020 | 7.65859 | -1.01161 |
| z | -8.25440 | 6.01555 | -2.23885 |
| μ [Debye] | 6.25281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04060816 | Eh |
| Final Single Point Energy | -1666.0633626 | |
| CPCM Dielectric | -0.04354694 | Eh |
| Nuclear Repulsion | 2697.11763667 | Eh |
| Dispersion correction | -0.022754441 | Eh |
Report data
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