GENERAL INFO
| Title: | metsulfuron-methyl_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426220 |
| 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 | 1.775242 |
| S1 | N8 | 1.663029 |
| S1 | O3 | 1.451075 |
| S1 | O2 | 1.446208 |
| O4 | C24 | 1.430937 |
| O4 | C19 | 1.315718 |
| O5 | C19 | 1.204389 |
| O6 | C20 | 1.210516 |
| O7 | C26 | 1.429221 |
| O7 | C23 | 1.309167 |
| N8 | C20 | 1.364979 |
| N8 | H28 | 1.028445 |
| N9 | C20 | 1.381815 |
| N9 | C21 | 1.368000 |
| N9 | H41 | 1.013180 |
| N10 | C22 | 1.331128 |
| N10 | C21 | 1.321386 |
| N11 | C21 | 1.325835 |
| N11 | C23 | 1.321600 |
| N12 | C23 | 1.324899 |
| N12 | C22 | 1.324699 |
| C13 | C14 | 1.397059 |
| C13 | C15 | 1.385633 |
| C14 | C19 | 1.494714 |
| C14 | C16 | 1.388449 |
| C15 | C17 | 1.386661 |
| C15 | H27 | 1.080443 |
| C16 | C18 | 1.387888 |
| C16 | H29 | 1.082047 |
| C17 | C18 | 1.383802 |
| C17 | H30 | 1.081368 |
| C18 | H31 | 1.081749 |
| C22 | C25 | 1.486989 |
| C24 | H36 | 1.089924 |
| C24 | H35 | 1.089612 |
| C24 | H40 | 1.085906 |
| C25 | H32 | 1.092079 |
| C25 | H33 | 1.089552 |
| C25 | H34 | 1.086895 |
| C26 | H37 | 1.089990 |
| C26 | H38 | 1.089655 |
| C26 | H39 | 1.086571 |
Solvation input
| CPCM Dielectric | -0.04352068Eh |
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 | -1666.04080961 | Eh |
| Nuclear Repulsion | 2690.30542415 | Eh |
| Electronic Energy | -4356.34623376 | Eh |
| One Electron Energy | -7631.65933622 | Eh |
| Two Electron Energy | 3275.31310246 | Eh |
| Potential Energy | -3326.13239098 | Eh |
| Kinetic Energy | 1660.09158136 | Eh |
| Virial Ratio | 2.00358367 | |
| Dispersion correction | -0.022397999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.48286 | 4.83450 | 0.35164 |
| y | -6.96827 | 6.38639 | -0.58188 |
| z | 10.14260 | -7.66622 | 2.47638 |
| μ [Debye] | 6.52737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04080961 | Eh |
| Final Single Point Energy | -1666.06320761 | |
| CPCM Dielectric | -0.04352068 | Eh |
| Nuclear Repulsion | 2690.30542415 | Eh |
| Dispersion correction | -0.022397999 | Eh |
Report data
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