GENERAL INFO
| Title: | ethametsulfuron_CONF462_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428434 |
| 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 | 1.772480 |
| S1 | N8 | 1.660582 |
| S1 | O2 | 1.451050 |
| S1 | O3 | 1.445332 |
| O4 | C26 | 1.430391 |
| O4 | C20 | 1.315735 |
| O5 | C20 | 1.203170 |
| O6 | C25 | 1.435861 |
| O6 | C24 | 1.314668 |
| O7 | C21 | 1.211004 |
| N8 | C21 | 1.366878 |
| N8 | H30 | 1.032794 |
| N9 | C21 | 1.378841 |
| N9 | C22 | 1.371129 |
| N9 | H46 | 1.011908 |
| N10 | C23 | 1.343233 |
| N10 | C22 | 1.318058 |
| N11 | C24 | 1.326439 |
| N11 | C22 | 1.324719 |
| N12 | C23 | 1.334942 |
| N12 | C24 | 1.317388 |
| N13 | C28 | 1.442765 |
| N13 | C23 | 1.326796 |
| N13 | H36 | 1.006834 |
| C14 | C15 | 1.394640 |
| C14 | C16 | 1.385996 |
| C15 | C20 | 1.495172 |
| C15 | C17 | 1.387347 |
| C16 | C18 | 1.386600 |
| C16 | H29 | 1.080102 |
| C17 | C19 | 1.387837 |
| C17 | H31 | 1.081977 |
| C18 | C19 | 1.384771 |
| C18 | H32 | 1.081148 |
| C19 | H33 | 1.081538 |
| C25 | C27 | 1.506995 |
| C25 | H35 | 1.091694 |
| C25 | H34 | 1.091659 |
| C26 | H39 | 1.090303 |
| C26 | H37 | 1.089700 |
| C26 | H38 | 1.085819 |
| C27 | H41 | 1.090336 |
| C27 | H40 | 1.090329 |
| C27 | H42 | 1.090199 |
| C28 | H44 | 1.090927 |
| C28 | H45 | 1.090122 |
| C28 | H43 | 1.086669 |
Solvation input
| CPCM Dielectric | -0.04535406Eh |
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 | -1760.73801087 | Eh |
| Nuclear Repulsion | 2981.98444095 | Eh |
| Electronic Energy | -4742.72245182 | Eh |
| One Electron Energy | -8342.25068845 | Eh |
| Two Electron Energy | 3599.52823663 | Eh |
| Potential Energy | -3515.12104997 | Eh |
| Kinetic Energy | 1754.38303909 | Eh |
| Virial Ratio | 2.00362234 | |
| Dispersion correction | -0.024704585 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.59000 | 15.11707 | -0.47292 |
| y | 4.11985 | -3.58272 | 0.53713 |
| z | 10.12190 | -7.57850 | 2.54340 |
| μ [Debye] | 6.71586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73801087 | Eh |
| Final Single Point Energy | -1760.76271546 | |
| CPCM Dielectric | -0.04535406 | Eh |
| Nuclear Repulsion | 2981.98444095 | Eh |
| Dispersion correction | -0.024704585 | Eh |
Report data
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