GENERAL INFO
| Title: | ethametsulfuron_CONF403_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428462 |
| 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 | 1.772951 |
| S1 | N8 | 1.660003 |
| S1 | O2 | 1.451193 |
| S1 | O3 | 1.445737 |
| O4 | C26 | 1.430867 |
| O4 | C20 | 1.315571 |
| O5 | C20 | 1.203685 |
| O6 | C25 | 1.436820 |
| O6 | C24 | 1.314349 |
| O7 | C21 | 1.210673 |
| N8 | C21 | 1.366952 |
| N8 | H30 | 1.031204 |
| N9 | C21 | 1.378645 |
| N9 | C22 | 1.372834 |
| N9 | H46 | 1.011864 |
| N10 | C23 | 1.339634 |
| N10 | C22 | 1.313921 |
| N11 | C24 | 1.330368 |
| N11 | C22 | 1.327900 |
| N12 | C23 | 1.341698 |
| N12 | C24 | 1.311341 |
| N13 | C28 | 1.440841 |
| N13 | C23 | 1.328060 |
| N13 | H36 | 1.007919 |
| C14 | C15 | 1.395348 |
| C14 | C16 | 1.385655 |
| C15 | C20 | 1.494505 |
| C15 | C17 | 1.387544 |
| C16 | C18 | 1.386893 |
| C16 | H29 | 1.080227 |
| C17 | C19 | 1.387958 |
| C17 | H31 | 1.081975 |
| C18 | C19 | 1.384570 |
| C18 | H32 | 1.081194 |
| C19 | H33 | 1.081581 |
| C25 | C27 | 1.510843 |
| C25 | H35 | 1.090610 |
| C25 | H34 | 1.089032 |
| C26 | H37 | 1.089942 |
| C26 | H38 | 1.089595 |
| C26 | H39 | 1.085894 |
| C27 | H41 | 1.090379 |
| C27 | H40 | 1.090276 |
| C27 | H42 | 1.089396 |
| C28 | H43 | 1.090710 |
| C28 | H45 | 1.089805 |
| C28 | H44 | 1.085017 |
Solvation input
| CPCM Dielectric | -0.04416479Eh |
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 | -1760.73457265 | Eh |
| Nuclear Repulsion | 3038.72540957 | Eh |
| Electronic Energy | -4799.45998222 | Eh |
| One Electron Energy | -8455.94450756 | Eh |
| Two Electron Energy | 3656.48452534 | Eh |
| Potential Energy | -3515.11824768 | Eh |
| Kinetic Energy | 1754.38367503 | Eh |
| Virial Ratio | 2.00362002 | |
| Dispersion correction | -0.026256916 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.93757 | 8.07196 | -0.86561 |
| y | 7.98430 | -7.82704 | 0.15727 |
| z | 6.34892 | -3.56166 | 2.78726 |
| μ [Debye] | 7.42921 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73457265 | Eh |
| Final Single Point Energy | -1760.76082956 | |
| CPCM Dielectric | -0.04416479 | Eh |
| Nuclear Repulsion | 3038.72540957 | Eh |
| Dispersion correction | -0.026256916 | Eh |
Report data
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