GENERAL INFO
| Title: | ethametsulfuron_CONF422_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428455 |
| 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 | 1.771721 |
| S1 | N8 | 1.660193 |
| S1 | O2 | 1.451225 |
| S1 | O3 | 1.445752 |
| O4 | C26 | 1.430597 |
| O4 | C20 | 1.315167 |
| O5 | C20 | 1.203320 |
| O6 | C25 | 1.436295 |
| O6 | C24 | 1.315350 |
| O7 | C21 | 1.210612 |
| N8 | C21 | 1.366976 |
| N8 | H30 | 1.033165 |
| N9 | C21 | 1.379225 |
| N9 | C22 | 1.371471 |
| N9 | H46 | 1.011849 |
| N10 | C23 | 1.342850 |
| N10 | C22 | 1.318283 |
| N11 | C24 | 1.326815 |
| N11 | C22 | 1.323978 |
| N12 | C23 | 1.335072 |
| N12 | C24 | 1.317261 |
| N13 | C28 | 1.442934 |
| N13 | C23 | 1.326662 |
| N13 | H36 | 1.006821 |
| C14 | C15 | 1.394493 |
| C14 | C16 | 1.385955 |
| C15 | C20 | 1.495316 |
| C15 | C17 | 1.387335 |
| C16 | C18 | 1.386620 |
| C16 | H29 | 1.080194 |
| C17 | C19 | 1.387875 |
| C17 | H31 | 1.082068 |
| C18 | C19 | 1.384956 |
| C18 | H32 | 1.081181 |
| C19 | H33 | 1.081574 |
| C25 | C27 | 1.510129 |
| C25 | H35 | 1.090239 |
| C25 | H34 | 1.089027 |
| C26 | H37 | 1.089915 |
| C26 | H38 | 1.089495 |
| C26 | H39 | 1.085955 |
| C27 | H41 | 1.090881 |
| C27 | H40 | 1.090511 |
| C27 | H42 | 1.089364 |
| C28 | H45 | 1.090626 |
| C28 | H43 | 1.089211 |
| C28 | H44 | 1.086270 |
Solvation input
| CPCM Dielectric | -0.04511836Eh |
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 | -1760.73650223 | Eh |
| Nuclear Repulsion | 3000.97618853 | Eh |
| Electronic Energy | -4761.71269077 | Eh |
| One Electron Energy | -8380.20444648 | Eh |
| Two Electron Energy | 3618.49175571 | Eh |
| Potential Energy | -3515.12454356 | Eh |
| Kinetic Energy | 1754.38804132 | Eh |
| Virial Ratio | 2.00361862 | |
| Dispersion correction | -0.025288221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.57052 | 11.18005 | -0.39047 |
| y | 3.07732 | -2.46265 | 0.61467 |
| z | 12.48736 | -9.92774 | 2.55962 |
| μ [Debye] | 6.76421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73650223 | Eh |
| Final Single Point Energy | -1760.76179045 | |
| CPCM Dielectric | -0.04511836 | Eh |
| Nuclear Repulsion | 3000.97618853 | Eh |
| Dispersion correction | -0.025288221 | Eh |
Report data
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