GENERAL INFO
| Title: | ethametsulfuron_CONF490_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428422 |
| 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 | 1.774658 |
| S1 | N8 | 1.660515 |
| S1 | O3 | 1.451826 |
| S1 | O2 | 1.446628 |
| O4 | C26 | 1.428886 |
| O4 | C20 | 1.317774 |
| O5 | C20 | 1.202731 |
| O6 | C25 | 1.436196 |
| O6 | C24 | 1.314795 |
| O7 | C21 | 1.210608 |
| N8 | C21 | 1.365261 |
| N8 | H30 | 1.030555 |
| N9 | C21 | 1.380149 |
| N9 | C22 | 1.371595 |
| N9 | H46 | 1.012060 |
| N10 | C23 | 1.340108 |
| N10 | C22 | 1.314415 |
| N11 | C24 | 1.330631 |
| N11 | C22 | 1.329408 |
| N12 | C23 | 1.341577 |
| N12 | C24 | 1.310415 |
| N13 | C28 | 1.442414 |
| N13 | C23 | 1.326814 |
| N13 | H36 | 1.007130 |
| C14 | C15 | 1.396223 |
| C14 | C16 | 1.386745 |
| C15 | C20 | 1.493703 |
| C15 | C17 | 1.388810 |
| C16 | C18 | 1.386114 |
| C16 | H29 | 1.080113 |
| C17 | C19 | 1.387013 |
| C17 | H31 | 1.081994 |
| C18 | C19 | 1.384637 |
| C18 | H32 | 1.081272 |
| C19 | H33 | 1.081538 |
| C25 | C27 | 1.506654 |
| C25 | H35 | 1.092192 |
| C25 | H34 | 1.092134 |
| C26 | H39 | 1.090385 |
| C26 | H38 | 1.090329 |
| C26 | H37 | 1.085999 |
| C27 | H41 | 1.090378 |
| C27 | H42 | 1.090178 |
| C27 | H40 | 1.090049 |
| C28 | H44 | 1.092703 |
| C28 | H45 | 1.090062 |
| C28 | H43 | 1.087774 |
Solvation input
| CPCM Dielectric | -0.04686240Eh |
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 | -1760.73548161 | Eh |
| Nuclear Repulsion | 3030.81369917 | Eh |
| Electronic Energy | -4791.54918078 | Eh |
| One Electron Energy | -8438.68969388 | Eh |
| Two Electron Energy | 3647.14051310 | Eh |
| Potential Energy | -3515.10482775 | Eh |
| Kinetic Energy | 1754.36934614 | Eh |
| Virial Ratio | 2.00362873 | |
| Dispersion correction | -0.026066680 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.09160 | 11.49272 | -2.59888 |
| y | 3.04036 | -5.19244 | -2.15208 |
| z | -10.21338 | 8.69717 | -1.51621 |
| μ [Debye] | 9.40277 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73548161 | Eh |
| Final Single Point Energy | -1760.76154829 | |
| CPCM Dielectric | -0.0468624 | Eh |
| Nuclear Repulsion | 3030.81369917 | Eh |
| Dispersion correction | -0.026066680 | Eh |
Report data
This HTML file
