GENERAL INFO
| Title: | ethametsulfuron_CONF464_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428432 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.772915 |
| S1 | N8 | 1.660602 |
| S1 | O2 | 1.450999 |
| S1 | O3 | 1.445897 |
| O4 | C26 | 1.430571 |
| O4 | C20 | 1.316135 |
| O5 | C20 | 1.203191 |
| O6 | C25 | 1.435816 |
| O6 | C24 | 1.314649 |
| O7 | C21 | 1.210793 |
| N8 | C21 | 1.366888 |
| N8 | H30 | 1.032595 |
| N9 | C21 | 1.379349 |
| N9 | C22 | 1.371186 |
| N9 | H46 | 1.011898 |
| N10 | C23 | 1.342776 |
| N10 | C22 | 1.317647 |
| N11 | C24 | 1.326569 |
| N11 | C22 | 1.324933 |
| N12 | C23 | 1.334747 |
| N12 | C24 | 1.317542 |
| N13 | C28 | 1.442936 |
| N13 | C23 | 1.326875 |
| N13 | H36 | 1.006751 |
| C14 | C15 | 1.395135 |
| C14 | C16 | 1.385858 |
| C15 | C20 | 1.495046 |
| C15 | C17 | 1.387741 |
| C16 | C18 | 1.386746 |
| C16 | H29 | 1.080087 |
| C17 | C19 | 1.387800 |
| C17 | H31 | 1.081977 |
| C18 | C19 | 1.384605 |
| C18 | H32 | 1.081212 |
| C19 | H33 | 1.081509 |
| C25 | C27 | 1.507181 |
| C25 | H34 | 1.091627 |
| C25 | H35 | 1.091557 |
| C26 | H37 | 1.089858 |
| C26 | H38 | 1.089744 |
| C26 | H39 | 1.086065 |
| C27 | H40 | 1.090421 |
| C27 | H41 | 1.090414 |
| C27 | H42 | 1.090147 |
| C28 | H43 | 1.090796 |
| C28 | H44 | 1.090463 |
| C28 | H45 | 1.086524 |
Solvation input
| CPCM Dielectric | -0.04547524Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1760.73793082 | Eh |
| Nuclear Repulsion | 2984.56678974 | Eh |
| Electronic Energy | -4745.30472056 | Eh |
| One Electron Energy | -8347.44447607 | Eh |
| Two Electron Energy | 3602.13975552 | Eh |
| Potential Energy | -3515.11738450 | Eh |
| Kinetic Energy | 1754.37945369 | Eh |
| Virial Ratio | 2.00362435 | |
| Dispersion correction | -0.024665019 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.11092 | 14.72415 | -0.38676 |
| y | 5.60081 | -4.72330 | 0.87752 |
| z | 10.97489 | -8.40562 | 2.56927 |
| μ [Debye] | 6.97063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73793082 | Eh |
| Final Single Point Energy | -1760.76259583 | |
| CPCM Dielectric | -0.04547524 | Eh |
| Nuclear Repulsion | 2984.56678974 | Eh |
| Dispersion correction | -0.024665019 | Eh |
Report data
This HTML file
