GENERAL INFO
| Title: | ethametsulfuron_CONF439_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428441 |
| 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 | 1.774864 |
| S1 | N8 | 1.660992 |
| S1 | O3 | 1.451305 |
| S1 | O2 | 1.445534 |
| O4 | C26 | 1.430004 |
| O4 | C20 | 1.315981 |
| O5 | C20 | 1.203588 |
| O6 | C25 | 1.437115 |
| O6 | C24 | 1.313970 |
| O7 | C21 | 1.210915 |
| N8 | C21 | 1.366973 |
| N8 | H30 | 1.032560 |
| N9 | C21 | 1.379150 |
| N9 | C22 | 1.372839 |
| N9 | H46 | 1.011928 |
| N10 | C23 | 1.340026 |
| N10 | C22 | 1.313729 |
| N11 | C24 | 1.329521 |
| N11 | C22 | 1.327490 |
| N12 | C23 | 1.341907 |
| N12 | C24 | 1.311274 |
| N13 | C28 | 1.440741 |
| N13 | C23 | 1.328239 |
| N13 | H36 | 1.007869 |
| C14 | C15 | 1.395691 |
| C14 | C16 | 1.385592 |
| C15 | C20 | 1.493893 |
| C15 | C17 | 1.387719 |
| C16 | C18 | 1.386851 |
| C16 | H29 | 1.080188 |
| C17 | C19 | 1.387872 |
| C17 | H31 | 1.081955 |
| C18 | C19 | 1.384452 |
| C18 | H32 | 1.081194 |
| C19 | H33 | 1.081560 |
| C25 | C27 | 1.506690 |
| C25 | H34 | 1.092200 |
| C25 | H35 | 1.090809 |
| C26 | H37 | 1.090421 |
| C26 | H39 | 1.089760 |
| C26 | H38 | 1.085877 |
| C27 | H40 | 1.090414 |
| C27 | H41 | 1.090197 |
| C27 | H42 | 1.090194 |
| C28 | H43 | 1.090443 |
| C28 | H44 | 1.090078 |
| C28 | H45 | 1.084949 |
Solvation input
| CPCM Dielectric | -0.04425079Eh |
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 | -1760.73539664 | Eh |
| Nuclear Repulsion | 3035.12424144 | Eh |
| Electronic Energy | -4795.85963808 | Eh |
| One Electron Energy | -8448.70240385 | Eh |
| Two Electron Energy | 3652.84276577 | Eh |
| Potential Energy | -3515.12426840 | Eh |
| Kinetic Energy | 1754.38887176 | Eh |
| Virial Ratio | 2.00361751 | |
| Dispersion correction | -0.025593638 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.45270 | 8.50349 | -0.94921 |
| y | 8.59996 | -9.14350 | -0.54355 |
| z | -12.64582 | 9.59646 | -3.04936 |
| μ [Debye] | 8.23442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73539664 | Eh |
| Final Single Point Energy | -1760.76099028 | |
| CPCM Dielectric | -0.04425079 | Eh |
| Nuclear Repulsion | 3035.12424144 | Eh |
| Dispersion correction | -0.025593638 | Eh |
Report data
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