GENERAL INFO
| Title: | ethametsulfuron_CONF508_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428418 |
| 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 | 1.778720 |
| S1 | N8 | 1.661506 |
| S1 | O2 | 1.449638 |
| S1 | O3 | 1.449534 |
| O4 | C26 | 1.428351 |
| O4 | C20 | 1.317997 |
| O5 | C20 | 1.203235 |
| O6 | C25 | 1.436090 |
| O6 | C24 | 1.314372 |
| O7 | C21 | 1.208905 |
| N8 | C21 | 1.373147 |
| N8 | H30 | 1.033847 |
| N9 | C21 | 1.378011 |
| N9 | C22 | 1.373420 |
| N9 | H46 | 1.012138 |
| N10 | C23 | 1.339155 |
| N10 | C22 | 1.322341 |
| N11 | C24 | 1.331458 |
| N11 | C22 | 1.319690 |
| N12 | C23 | 1.338013 |
| N12 | C24 | 1.313976 |
| N13 | C28 | 1.443165 |
| N13 | C23 | 1.325813 |
| N13 | H36 | 1.007134 |
| C14 | C15 | 1.395869 |
| C14 | C16 | 1.385241 |
| C15 | C20 | 1.491504 |
| C15 | C17 | 1.387798 |
| C16 | C18 | 1.387374 |
| C16 | H29 | 1.081521 |
| C17 | C19 | 1.386865 |
| C17 | H31 | 1.082051 |
| C18 | C19 | 1.385021 |
| C18 | H32 | 1.081401 |
| C19 | H33 | 1.081503 |
| C25 | C27 | 1.510259 |
| C25 | H34 | 1.090405 |
| C25 | H35 | 1.088979 |
| C26 | H37 | 1.089873 |
| C26 | H38 | 1.089864 |
| C26 | H39 | 1.085933 |
| C27 | H41 | 1.090875 |
| C27 | H42 | 1.090487 |
| C27 | H40 | 1.089310 |
| C28 | H43 | 1.090764 |
| C28 | H45 | 1.090527 |
| C28 | H44 | 1.086250 |
Solvation input
| CPCM Dielectric | -0.05161679Eh |
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 | -1760.73423013 | Eh |
| Nuclear Repulsion | 2926.82733221 | Eh |
| Electronic Energy | -4687.56156233 | Eh |
| One Electron Energy | -8231.58060623 | Eh |
| Two Electron Energy | 3544.01904389 | Eh |
| Potential Energy | -3515.11436770 | Eh |
| Kinetic Energy | 1754.38013757 | Eh |
| Virial Ratio | 2.00362184 | |
| Dispersion correction | -0.023681420 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.18722 | 14.54639 | -2.64083 |
| y | 2.67141 | -4.47116 | -1.79975 |
| z | -12.03838 | 9.01995 | -3.01843 |
| μ [Debye] | 11.17351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73423013 | Eh |
| Final Single Point Energy | -1760.75791155 | |
| CPCM Dielectric | -0.05161679 | Eh |
| Nuclear Repulsion | 2926.82733221 | Eh |
| Dispersion correction | -0.023681420 | Eh |
Report data
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