GENERAL INFO
| Title: | metsulfuron-methyl_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426212 |
| 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 | 1.775515 |
| S1 | N8 | 1.664744 |
| S1 | O3 | 1.450219 |
| S1 | O2 | 1.445971 |
| O4 | C24 | 1.431041 |
| O4 | C19 | 1.315743 |
| O5 | C19 | 1.204132 |
| O6 | C20 | 1.210263 |
| O7 | C26 | 1.427006 |
| O7 | C23 | 1.310213 |
| N8 | C20 | 1.366814 |
| N8 | H28 | 1.031978 |
| N9 | C20 | 1.382348 |
| N9 | C21 | 1.367130 |
| N9 | H41 | 1.012984 |
| N10 | C22 | 1.334371 |
| N10 | C21 | 1.321175 |
| N11 | C21 | 1.325803 |
| N11 | C23 | 1.318109 |
| N12 | C23 | 1.331826 |
| N12 | C22 | 1.317592 |
| C13 | C14 | 1.397161 |
| C13 | C15 | 1.385623 |
| C14 | C19 | 1.495107 |
| C14 | C16 | 1.388196 |
| C15 | C17 | 1.386867 |
| C15 | H27 | 1.080372 |
| C16 | C18 | 1.387976 |
| C16 | H29 | 1.081997 |
| C17 | C18 | 1.383629 |
| C17 | H30 | 1.081453 |
| C18 | H31 | 1.081727 |
| C22 | C25 | 1.486052 |
| C24 | H35 | 1.089255 |
| C24 | H40 | 1.089101 |
| C24 | H36 | 1.085443 |
| C25 | H34 | 1.091681 |
| C25 | H33 | 1.089877 |
| C25 | H32 | 1.086518 |
| C26 | H37 | 1.089739 |
| C26 | H38 | 1.089575 |
| C26 | H39 | 1.086361 |
Solvation input
| CPCM Dielectric | -0.04464634Eh |
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 | -1666.04143801 | Eh |
| Nuclear Repulsion | 2659.13098587 | Eh |
| Electronic Energy | -4325.17242387 | Eh |
| One Electron Energy | -7569.79735388 | Eh |
| Two Electron Energy | 3244.62493001 | Eh |
| Potential Energy | -3326.14177921 | Eh |
| Kinetic Energy | 1660.10034120 | Eh |
| Virial Ratio | 2.00357876 | |
| Dispersion correction | -0.021334981 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.67964 | 4.80331 | 0.12367 |
| y | -13.00396 | 10.07590 | -2.92807 |
| z | -2.58183 | 3.27426 | 0.69243 |
| μ [Debye] | 7.65428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04143801 | Eh |
| Final Single Point Energy | -1666.06277299 | |
| CPCM Dielectric | -0.04464634 | Eh |
| Nuclear Repulsion | 2659.13098587 | Eh |
| Dispersion correction | -0.021334981 | Eh |
Report data
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