GENERAL INFO
| Title: | ethametsulfuron_CONF425_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428452 |
| 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 | 1.772739 |
| S1 | N8 | 1.660767 |
| S1 | O3 | 1.451142 |
| S1 | O2 | 1.445772 |
| O4 | C26 | 1.430481 |
| O4 | C20 | 1.315872 |
| O5 | C20 | 1.203248 |
| O6 | C25 | 1.436229 |
| O6 | C24 | 1.315462 |
| O7 | C21 | 1.210807 |
| N8 | C21 | 1.367004 |
| N8 | H30 | 1.032742 |
| N9 | C21 | 1.378938 |
| N9 | C22 | 1.371497 |
| N9 | H46 | 1.011864 |
| N10 | C23 | 1.342519 |
| N10 | C22 | 1.317998 |
| N11 | C24 | 1.326710 |
| N11 | C22 | 1.323999 |
| N12 | C23 | 1.335157 |
| N12 | C24 | 1.317334 |
| N13 | C28 | 1.442915 |
| N13 | C23 | 1.326735 |
| N13 | H36 | 1.006814 |
| C14 | C15 | 1.394977 |
| C14 | C16 | 1.385832 |
| C15 | C20 | 1.494878 |
| C15 | C17 | 1.387583 |
| C16 | C18 | 1.386671 |
| C16 | H29 | 1.080246 |
| C17 | C19 | 1.387834 |
| C17 | H31 | 1.082054 |
| C18 | C19 | 1.384709 |
| C18 | H32 | 1.081224 |
| C19 | H33 | 1.081588 |
| C25 | C27 | 1.510192 |
| C25 | H34 | 1.090278 |
| C25 | H35 | 1.089033 |
| C26 | H37 | 1.089874 |
| C26 | H39 | 1.089667 |
| C26 | H38 | 1.085981 |
| C27 | H42 | 1.090883 |
| C27 | H40 | 1.090484 |
| C27 | H41 | 1.089351 |
| C28 | H45 | 1.090625 |
| C28 | H44 | 1.089899 |
| C28 | H43 | 1.086344 |
Solvation input
| CPCM Dielectric | -0.04505735Eh |
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 | -1760.73645060 | Eh |
| Nuclear Repulsion | 3005.04246683 | Eh |
| Electronic Energy | -4765.77891743 | Eh |
| One Electron Energy | -8388.37046440 | Eh |
| Two Electron Energy | 3622.59154697 | Eh |
| Potential Energy | -3515.12381229 | Eh |
| Kinetic Energy | 1754.38736169 | Eh |
| Virial Ratio | 2.00361898 | |
| Dispersion correction | -0.025293187 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.74629 | 7.88525 | 0.13896 |
| y | 15.43441 | -12.97848 | 2.45593 |
| z | 3.82233 | -2.55811 | 1.26423 |
| μ [Debye] | 7.02988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.7364506 | Eh |
| Final Single Point Energy | -1760.76174379 | |
| CPCM Dielectric | -0.04505735 | Eh |
| Nuclear Repulsion | 3005.04246683 | Eh |
| Dispersion correction | -0.025293187 | Eh |
Report data
This HTML file
