GENERAL INFO
| Title: | ethametsulfuron_CONF466_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428430 |
| 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 | 1.772246 |
| S1 | N8 | 1.659894 |
| S1 | O3 | 1.451399 |
| S1 | O2 | 1.445909 |
| O4 | C26 | 1.430497 |
| O4 | C20 | 1.315556 |
| O5 | C20 | 1.203377 |
| O6 | C25 | 1.435391 |
| O6 | C24 | 1.314251 |
| O7 | C21 | 1.210912 |
| N8 | C21 | 1.367587 |
| N8 | H30 | 1.033205 |
| N9 | C21 | 1.378526 |
| N9 | C22 | 1.372506 |
| N9 | H46 | 1.011986 |
| N10 | C23 | 1.338603 |
| N10 | C22 | 1.322442 |
| N11 | C24 | 1.330748 |
| N11 | C22 | 1.320367 |
| N12 | C23 | 1.339104 |
| N12 | C24 | 1.313399 |
| N13 | C28 | 1.442973 |
| N13 | C23 | 1.325742 |
| N13 | H36 | 1.006933 |
| C14 | C15 | 1.394693 |
| C14 | C16 | 1.385933 |
| C15 | C20 | 1.495132 |
| C15 | C17 | 1.387422 |
| C16 | C18 | 1.386648 |
| C16 | H29 | 1.080216 |
| C17 | C19 | 1.387794 |
| C17 | H31 | 1.082076 |
| C18 | C19 | 1.384900 |
| C18 | H32 | 1.081206 |
| C19 | H33 | 1.081585 |
| C25 | C27 | 1.507098 |
| C25 | H35 | 1.091706 |
| C25 | H34 | 1.091674 |
| C26 | H37 | 1.089913 |
| C26 | H39 | 1.089609 |
| C26 | H38 | 1.085959 |
| C27 | H42 | 1.090424 |
| C27 | H40 | 1.090412 |
| C27 | H41 | 1.090118 |
| C28 | H43 | 1.090617 |
| C28 | H45 | 1.089456 |
| C28 | H44 | 1.086297 |
Solvation input
| CPCM Dielectric | -0.04617329Eh |
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 | -1760.73842728 | Eh |
| Nuclear Repulsion | 2983.74248846 | Eh |
| Electronic Energy | -4744.48091575 | Eh |
| One Electron Energy | -8345.90187931 | Eh |
| Two Electron Energy | 3601.42096356 | Eh |
| Potential Energy | -3515.12208027 | Eh |
| Kinetic Energy | 1754.38365299 | Eh |
| Virial Ratio | 2.00362223 | |
| Dispersion correction | -0.024811940 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.90082 | 15.14403 | -0.75679 |
| y | 16.99698 | -14.13944 | 2.85754 |
| z | 7.76714 | -5.44578 | 2.32137 |
| μ [Debye] | 9.55358 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73842728 | Eh |
| Final Single Point Energy | -1760.76323922 | |
| CPCM Dielectric | -0.04617329 | Eh |
| Nuclear Repulsion | 2983.74248846 | Eh |
| Dispersion correction | -0.024811940 | Eh |
Report data
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