GENERAL INFO
| Title: | ethametsulfuron_CONF465_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428431 |
| 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 | 1.772569 |
| S1 | N8 | 1.660291 |
| S1 | O3 | 1.451175 |
| S1 | O2 | 1.445506 |
| O4 | C26 | 1.430247 |
| O4 | C20 | 1.315728 |
| O5 | C20 | 1.203297 |
| O6 | C25 | 1.435207 |
| O6 | C24 | 1.314170 |
| O7 | C21 | 1.210998 |
| N8 | C21 | 1.367030 |
| N8 | H30 | 1.033124 |
| N9 | C21 | 1.378702 |
| N9 | C22 | 1.372210 |
| N9 | H46 | 1.011990 |
| N10 | C23 | 1.338461 |
| N10 | C22 | 1.322408 |
| N11 | C24 | 1.330506 |
| N11 | C22 | 1.320415 |
| N12 | C23 | 1.338900 |
| N12 | C24 | 1.313568 |
| N13 | C28 | 1.442911 |
| N13 | C23 | 1.325868 |
| N13 | H36 | 1.006941 |
| C14 | C15 | 1.394452 |
| C14 | C16 | 1.385963 |
| C15 | C20 | 1.495134 |
| C15 | C17 | 1.387580 |
| C16 | C18 | 1.386545 |
| C16 | H29 | 1.080238 |
| C17 | C19 | 1.387755 |
| C17 | H31 | 1.082092 |
| C18 | C19 | 1.385009 |
| C18 | H32 | 1.081208 |
| C19 | H33 | 1.081593 |
| C25 | C27 | 1.507003 |
| C25 | H35 | 1.091786 |
| C25 | H34 | 1.091637 |
| C26 | H38 | 1.089993 |
| C26 | H37 | 1.089648 |
| C26 | H39 | 1.085986 |
| C27 | H42 | 1.090408 |
| C27 | H40 | 1.090387 |
| C27 | H41 | 1.090108 |
| C28 | H44 | 1.090475 |
| C28 | H43 | 1.089820 |
| C28 | H45 | 1.086312 |
Solvation input
| CPCM Dielectric | -0.04608157Eh |
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 | -1760.73838334 | Eh |
| Nuclear Repulsion | 2978.61459099 | Eh |
| Electronic Energy | -4739.35297433 | Eh |
| One Electron Energy | -8335.63282933 | Eh |
| Two Electron Energy | 3596.27985500 | Eh |
| Potential Energy | -3515.12576276 | Eh |
| Kinetic Energy | 1754.38737942 | Eh |
| Virial Ratio | 2.00362007 | |
| Dispersion correction | -0.024710365 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.10665 | 15.37379 | -0.73286 |
| y | 16.34557 | -13.57973 | 2.76583 |
| z | 7.87349 | -5.50285 | 2.37064 |
| μ [Debye] | 9.44471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73838334 | Eh |
| Final Single Point Energy | -1760.7630937 | |
| CPCM Dielectric | -0.04608157 | Eh |
| Nuclear Repulsion | 2978.61459099 | Eh |
| Dispersion correction | -0.024710365 | Eh |
Report data
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