GENERAL INFO
| Title: | ethametsulfuron_CONF522_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428417 |
| 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 | 1.778107 |
| S1 | N8 | 1.661798 |
| S1 | O2 | 1.449754 |
| S1 | O3 | 1.449629 |
| O4 | C26 | 1.427920 |
| O4 | C20 | 1.317916 |
| O5 | C20 | 1.202853 |
| O6 | C25 | 1.436267 |
| O6 | C24 | 1.313966 |
| O7 | C21 | 1.208806 |
| N8 | C21 | 1.372940 |
| N8 | H30 | 1.034193 |
| N9 | C21 | 1.378645 |
| N9 | C22 | 1.372031 |
| N9 | H46 | 1.012112 |
| N10 | C23 | 1.343062 |
| N10 | C22 | 1.318229 |
| N11 | C24 | 1.327222 |
| N11 | C22 | 1.323933 |
| N12 | C23 | 1.334315 |
| N12 | C24 | 1.317606 |
| N13 | C28 | 1.443083 |
| N13 | C23 | 1.326538 |
| N13 | H36 | 1.006842 |
| C14 | C15 | 1.395838 |
| C14 | C16 | 1.384978 |
| C15 | C20 | 1.491348 |
| C15 | C17 | 1.387529 |
| C16 | C18 | 1.387167 |
| C16 | H29 | 1.081328 |
| C17 | C19 | 1.386881 |
| C17 | H31 | 1.081944 |
| C18 | C19 | 1.384930 |
| C18 | H32 | 1.081246 |
| C19 | H33 | 1.081433 |
| C25 | C27 | 1.507125 |
| C25 | H34 | 1.091758 |
| C25 | H35 | 1.091314 |
| C26 | H39 | 1.089864 |
| C26 | H37 | 1.089730 |
| C26 | H38 | 1.086009 |
| C27 | H41 | 1.090436 |
| C27 | H42 | 1.090386 |
| C27 | H40 | 1.090137 |
| C28 | H45 | 1.090728 |
| C28 | H44 | 1.090627 |
| C28 | H43 | 1.086263 |
Solvation input
| CPCM Dielectric | -0.05170595Eh |
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 | -1760.73552317 | Eh |
| Nuclear Repulsion | 2919.17117790 | Eh |
| Electronic Energy | -4679.90670107 | Eh |
| One Electron Energy | -8216.11239336 | Eh |
| Two Electron Energy | 3536.20569229 | Eh |
| Potential Energy | -3515.11856722 | Eh |
| Kinetic Energy | 1754.38304405 | Eh |
| Virial Ratio | 2.00362092 | |
| Dispersion correction | -0.023224694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.39369 | 14.25474 | -2.13896 |
| y | -1.60016 | -0.79319 | -2.39335 |
| z | -0.79709 | 0.44159 | -0.35550 |
| μ [Debye] | 8.20873 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73552317 | Eh |
| Final Single Point Energy | -1760.75874786 | |
| CPCM Dielectric | -0.05170595 | Eh |
| Nuclear Repulsion | 2919.1711779 | Eh |
| Dispersion correction | -0.023224694 | Eh |
Report data
This HTML file
