GENERAL INFO
| Title: | ethametsulfuron_CONF507_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428419 |
| 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 | 1.778606 |
| S1 | N8 | 1.661240 |
| S1 | O2 | 1.449225 |
| S1 | O3 | 1.449200 |
| O4 | C26 | 1.427988 |
| O4 | C20 | 1.317770 |
| O5 | C20 | 1.202896 |
| O6 | C25 | 1.436396 |
| O6 | C24 | 1.314519 |
| O7 | C21 | 1.209012 |
| N8 | C21 | 1.372294 |
| N8 | H30 | 1.033444 |
| N9 | C21 | 1.378331 |
| N9 | C22 | 1.372241 |
| N9 | H46 | 1.012073 |
| N10 | C23 | 1.342855 |
| N10 | C22 | 1.318623 |
| N11 | C24 | 1.327374 |
| N11 | C22 | 1.323164 |
| N12 | C23 | 1.334551 |
| N12 | C24 | 1.317407 |
| N13 | C28 | 1.442902 |
| N13 | C23 | 1.326514 |
| N13 | H36 | 1.006897 |
| C14 | C15 | 1.395711 |
| C14 | C16 | 1.385023 |
| C15 | C20 | 1.491385 |
| C15 | C17 | 1.387654 |
| C16 | C18 | 1.387103 |
| C16 | H29 | 1.081367 |
| C17 | C19 | 1.386805 |
| C17 | H31 | 1.081890 |
| C18 | C19 | 1.384821 |
| C18 | H32 | 1.081230 |
| C19 | H33 | 1.081417 |
| C25 | C27 | 1.509729 |
| C25 | H34 | 1.090114 |
| C25 | H35 | 1.088971 |
| C26 | H39 | 1.089859 |
| C26 | H37 | 1.089588 |
| C26 | H38 | 1.085972 |
| C27 | H40 | 1.090851 |
| C27 | H41 | 1.090419 |
| C27 | H42 | 1.089488 |
| C28 | H45 | 1.090544 |
| C28 | H43 | 1.090529 |
| C28 | H44 | 1.086221 |
Solvation input
| CPCM Dielectric | -0.05153777Eh |
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 | -1760.73427710 | Eh |
| Nuclear Repulsion | 2933.37538316 | Eh |
| Electronic Energy | -4694.10966026 | Eh |
| One Electron Energy | -8244.46503590 | Eh |
| Two Electron Energy | 3550.35537564 | Eh |
| Potential Energy | -3515.12426803 | Eh |
| Kinetic Energy | 1754.38999093 | Eh |
| Virial Ratio | 2.00361623 | |
| Dispersion correction | -0.023684528 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.22144 | 11.10727 | -2.11417 |
| y | -5.54183 | 3.01210 | -2.52974 |
| z | 0.75984 | -1.16840 | -0.40856 |
| μ [Debye] | 8.44404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.7342771 | Eh |
| Final Single Point Energy | -1760.75796163 | |
| CPCM Dielectric | -0.05153777 | Eh |
| Nuclear Repulsion | 2933.37538316 | Eh |
| Dispersion correction | -0.023684528 | Eh |
Report data
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