GENERAL INFO
| Title: | metsulfuron-methyl_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426207 |
| 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 | 1.772925 |
| S1 | N8 | 1.665092 |
| S1 | O2 | 1.450544 |
| S1 | O3 | 1.445239 |
| O4 | C24 | 1.431802 |
| O4 | C19 | 1.314621 |
| O5 | C19 | 1.204059 |
| O6 | C20 | 1.210251 |
| O7 | C26 | 1.426883 |
| O7 | C23 | 1.309792 |
| N8 | C20 | 1.367070 |
| N8 | H28 | 1.032766 |
| N9 | C20 | 1.381634 |
| N9 | C21 | 1.367711 |
| N9 | H41 | 1.013046 |
| N10 | C22 | 1.334933 |
| N10 | C21 | 1.321136 |
| N11 | C21 | 1.325862 |
| N11 | C23 | 1.317914 |
| N12 | C23 | 1.331765 |
| N12 | C22 | 1.317148 |
| C13 | C14 | 1.395566 |
| C13 | C15 | 1.385819 |
| C14 | C19 | 1.496294 |
| C14 | C16 | 1.387578 |
| C15 | C17 | 1.386725 |
| C15 | H27 | 1.080624 |
| C16 | C18 | 1.387995 |
| C16 | H29 | 1.082367 |
| C17 | C18 | 1.384424 |
| C17 | H30 | 1.081421 |
| C18 | H31 | 1.081791 |
| C22 | C25 | 1.485653 |
| C24 | H36 | 1.089918 |
| C24 | H40 | 1.089815 |
| C24 | H35 | 1.086046 |
| C25 | H33 | 1.091596 |
| C25 | H34 | 1.090615 |
| C25 | H32 | 1.086484 |
| C26 | H38 | 1.089812 |
| C26 | H39 | 1.089790 |
| C26 | H37 | 1.086620 |
Solvation input
| CPCM Dielectric | -0.04456599Eh |
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 | -1666.04108882 | Eh |
| Nuclear Repulsion | 2668.49056585 | Eh |
| Electronic Energy | -4334.53165467 | Eh |
| One Electron Energy | -7588.44447975 | Eh |
| Two Electron Energy | 3253.91282509 | Eh |
| Potential Energy | -3326.14261941 | Eh |
| Kinetic Energy | 1660.10153059 | Eh |
| Virial Ratio | 2.00357783 | |
| Dispersion correction | -0.021708356 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.98448 | 5.42098 | -0.56351 |
| y | -8.94305 | 8.23032 | -0.71273 |
| z | -8.93329 | 6.14212 | -2.79117 |
| μ [Debye] | 7.46101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04108882 | Eh |
| Final Single Point Energy | -1666.06279717 | |
| CPCM Dielectric | -0.04456599 | Eh |
| Nuclear Repulsion | 2668.49056585 | Eh |
| Dispersion correction | -0.021708356 | Eh |
Report data
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