GENERAL INFO
| Title: | ethametsulfuron_CONF420_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428457 |
| 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 | 1.771879 |
| S1 | N8 | 1.660855 |
| S1 | O3 | 1.451239 |
| S1 | O2 | 1.445461 |
| O4 | C26 | 1.430529 |
| O4 | C20 | 1.315110 |
| O5 | C20 | 1.203407 |
| O6 | C25 | 1.436133 |
| O6 | C24 | 1.315305 |
| O7 | C21 | 1.210825 |
| N8 | C21 | 1.367105 |
| N8 | H30 | 1.032689 |
| N9 | C21 | 1.378695 |
| N9 | C22 | 1.371284 |
| N9 | H46 | 1.011873 |
| N10 | C23 | 1.342889 |
| N10 | C22 | 1.318287 |
| N11 | C24 | 1.326654 |
| N11 | C22 | 1.323947 |
| N12 | C23 | 1.335167 |
| N12 | C24 | 1.317180 |
| N13 | C28 | 1.443019 |
| N13 | C23 | 1.326677 |
| N13 | H36 | 1.006820 |
| C14 | C15 | 1.394476 |
| C14 | C16 | 1.385979 |
| C15 | C20 | 1.495332 |
| C15 | C17 | 1.387301 |
| C16 | C18 | 1.386615 |
| C16 | H29 | 1.080287 |
| C17 | C19 | 1.387857 |
| C17 | H31 | 1.082110 |
| C18 | C19 | 1.385056 |
| C18 | H32 | 1.081210 |
| C19 | H33 | 1.081593 |
| C25 | C27 | 1.510249 |
| C25 | H35 | 1.090243 |
| C25 | H34 | 1.089037 |
| C26 | H37 | 1.090239 |
| C26 | H39 | 1.089506 |
| C26 | H38 | 1.085990 |
| C27 | H42 | 1.090879 |
| C27 | H41 | 1.090527 |
| C27 | H40 | 1.089513 |
| C28 | H43 | 1.091008 |
| C28 | H45 | 1.089492 |
| C28 | H44 | 1.086538 |
Solvation input
| CPCM Dielectric | -0.04499256Eh |
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 | -1760.73641627 | Eh |
| Nuclear Repulsion | 2997.29212045 | Eh |
| Electronic Energy | -4758.02853671 | Eh |
| One Electron Energy | -8372.84641262 | Eh |
| Two Electron Energy | 3614.81787590 | Eh |
| Potential Energy | -3515.12293117 | Eh |
| Kinetic Energy | 1754.38651490 | Eh |
| Virial Ratio | 2.00361944 | |
| Dispersion correction | -0.025278453 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.22961 | 11.25677 | 0.02715 |
| y | 9.20359 | -7.23512 | 1.96847 |
| z | 2.95916 | -1.36681 | 1.59235 |
| μ [Debye] | 6.43592 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73641627 | Eh |
| Final Single Point Energy | -1760.76169472 | |
| CPCM Dielectric | -0.04499256 | Eh |
| Nuclear Repulsion | 2997.29212045 | Eh |
| Dispersion correction | -0.025278453 | Eh |
Report data
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