GENERAL INFO
| Title: | metsulfuron-methyl_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426203 |
| 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 | 1.771448 |
| S1 | N8 | 1.666126 |
| S1 | O2 | 1.451015 |
| S1 | O3 | 1.444938 |
| O4 | C24 | 1.431596 |
| O4 | C19 | 1.313981 |
| O5 | C19 | 1.204028 |
| O6 | C20 | 1.210082 |
| O7 | C26 | 1.426575 |
| O7 | C23 | 1.309826 |
| N8 | C20 | 1.367543 |
| N8 | H28 | 1.032896 |
| N9 | C20 | 1.382660 |
| N9 | C21 | 1.367949 |
| N9 | H41 | 1.013134 |
| N10 | C22 | 1.335017 |
| N10 | C21 | 1.321272 |
| N11 | C21 | 1.326539 |
| N11 | C23 | 1.318162 |
| N12 | C23 | 1.331548 |
| N12 | C22 | 1.316924 |
| C13 | C14 | 1.395071 |
| C13 | C15 | 1.385897 |
| C14 | C19 | 1.497296 |
| C14 | C16 | 1.386885 |
| C15 | C17 | 1.386465 |
| C15 | H27 | 1.080991 |
| C16 | C18 | 1.387912 |
| C16 | H29 | 1.082696 |
| C17 | C18 | 1.384876 |
| C17 | H30 | 1.081454 |
| C18 | H31 | 1.081813 |
| C22 | C25 | 1.485567 |
| C24 | H35 | 1.090559 |
| C24 | H36 | 1.090192 |
| C24 | H40 | 1.086218 |
| C25 | H32 | 1.091805 |
| C25 | H33 | 1.090045 |
| C25 | H34 | 1.086595 |
| C26 | H37 | 1.089895 |
| C26 | H39 | 1.089778 |
| C26 | H38 | 1.086659 |
Solvation input
| CPCM Dielectric | -0.04450066Eh |
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 | -1666.04098082 | Eh |
| Nuclear Repulsion | 2666.73072695 | Eh |
| Electronic Energy | -4332.77170777 | Eh |
| One Electron Energy | -7584.89066093 | Eh |
| Two Electron Energy | 3252.11895317 | Eh |
| Potential Energy | -3326.13157693 | Eh |
| Kinetic Energy | 1660.09059611 | Eh |
| Virial Ratio | 2.00358437 | |
| Dispersion correction | -0.021783247 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.20029 | 5.58844 | -0.61185 |
| y | -8.17776 | 7.69485 | -0.48292 |
| z | -8.98972 | 6.30362 | -2.68611 |
| μ [Debye] | 7.10919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04098082 | Eh |
| Final Single Point Energy | -1666.06276407 | |
| CPCM Dielectric | -0.04450066 | Eh |
| Nuclear Repulsion | 2666.73072695 | Eh |
| Dispersion correction | -0.021783247 | Eh |
Report data
This HTML file
