GENERAL INFO
| Title: | ethametsulfuron_CONF470_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428426 |
| 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 | 1.774896 |
| S1 | N8 | 1.658444 |
| S1 | O3 | 1.452051 |
| S1 | O2 | 1.446791 |
| O4 | C26 | 1.429279 |
| O4 | C20 | 1.317070 |
| O5 | C20 | 1.202957 |
| O6 | C25 | 1.436289 |
| O6 | C24 | 1.315110 |
| O7 | C21 | 1.210492 |
| N8 | C21 | 1.364955 |
| N8 | H30 | 1.030437 |
| N9 | C21 | 1.380100 |
| N9 | C22 | 1.372464 |
| N9 | H46 | 1.011945 |
| N10 | C23 | 1.340334 |
| N10 | C22 | 1.313272 |
| N11 | C24 | 1.330463 |
| N11 | C22 | 1.329438 |
| N12 | C23 | 1.342549 |
| N12 | C24 | 1.310143 |
| N13 | C28 | 1.441191 |
| N13 | C23 | 1.326978 |
| N13 | H36 | 1.007986 |
| C14 | C15 | 1.396582 |
| C14 | C16 | 1.386564 |
| C15 | C20 | 1.493701 |
| C15 | C17 | 1.388539 |
| C16 | C18 | 1.386261 |
| C16 | H29 | 1.080036 |
| C17 | C19 | 1.387017 |
| C17 | H31 | 1.081873 |
| C18 | C19 | 1.384217 |
| C18 | H32 | 1.081233 |
| C19 | H33 | 1.081538 |
| C25 | C27 | 1.510512 |
| C25 | H34 | 1.091258 |
| C25 | H35 | 1.088588 |
| C26 | H38 | 1.090112 |
| C26 | H37 | 1.089692 |
| C26 | H39 | 1.086071 |
| C27 | H42 | 1.090567 |
| C27 | H40 | 1.090228 |
| C27 | H41 | 1.089320 |
| C28 | H43 | 1.090863 |
| C28 | H45 | 1.089585 |
| C28 | H44 | 1.085098 |
Solvation input
| CPCM Dielectric | -0.04620970Eh |
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 | -1760.73299129 | Eh |
| Nuclear Repulsion | 3052.18405209 | Eh |
| Electronic Energy | -4812.91704338 | Eh |
| One Electron Energy | -8481.47926856 | Eh |
| Two Electron Energy | 3668.56222518 | Eh |
| Potential Energy | -3515.12058353 | Eh |
| Kinetic Energy | 1754.38759224 | Eh |
| Virial Ratio | 2.00361687 | |
| Dispersion correction | -0.027273429 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.32582 | 10.83583 | -2.48999 |
| y | 0.43390 | -2.72763 | -2.29373 |
| z | -6.41133 | 5.09184 | -1.31949 |
| μ [Debye] | 9.23561 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73299129 | Eh |
| Final Single Point Energy | -1760.76026472 | |
| CPCM Dielectric | -0.0462097 | Eh |
| Nuclear Repulsion | 3052.18405209 | Eh |
| Dispersion correction | -0.027273429 | Eh |
Report data
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