GENERAL INFO
| Title: | ethametsulfuron_CONF468_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428428 |
| 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 | 1.774794 |
| S1 | N8 | 1.659728 |
| S1 | O2 | 1.452137 |
| S1 | O3 | 1.446859 |
| O4 | C26 | 1.429474 |
| O4 | C20 | 1.317406 |
| O5 | C20 | 1.202860 |
| O6 | C25 | 1.436021 |
| O6 | C24 | 1.314861 |
| O7 | C21 | 1.210512 |
| N8 | C21 | 1.364652 |
| N8 | H30 | 1.030585 |
| N9 | C21 | 1.380175 |
| N9 | C22 | 1.372282 |
| N9 | H46 | 1.012100 |
| N10 | C23 | 1.340038 |
| N10 | C22 | 1.313659 |
| N11 | C24 | 1.330453 |
| N11 | C22 | 1.329225 |
| N12 | C23 | 1.342364 |
| N12 | C24 | 1.310415 |
| N13 | C28 | 1.441448 |
| N13 | C23 | 1.327349 |
| N13 | H36 | 1.007781 |
| C14 | C15 | 1.396151 |
| C14 | C16 | 1.386702 |
| C15 | C20 | 1.493700 |
| C15 | C17 | 1.388668 |
| C16 | C18 | 1.386140 |
| C16 | H29 | 1.079986 |
| C17 | C19 | 1.386822 |
| C17 | H31 | 1.081862 |
| C18 | C19 | 1.384345 |
| C18 | H32 | 1.081200 |
| C19 | H33 | 1.081513 |
| C25 | C27 | 1.510473 |
| C25 | H35 | 1.091299 |
| C25 | H34 | 1.088578 |
| C26 | H37 | 1.090091 |
| C26 | H38 | 1.089673 |
| C26 | H39 | 1.086067 |
| C27 | H40 | 1.090508 |
| C27 | H42 | 1.090225 |
| C27 | H41 | 1.089522 |
| C28 | H45 | 1.091867 |
| C28 | H43 | 1.088527 |
| C28 | H44 | 1.085692 |
Solvation input
| CPCM Dielectric | -0.04631421Eh |
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 | -1760.73344160 | Eh |
| Nuclear Repulsion | 3049.07859728 | Eh |
| Electronic Energy | -4809.81203887 | Eh |
| One Electron Energy | -8475.28904183 | Eh |
| Two Electron Energy | 3665.47700295 | Eh |
| Potential Energy | -3515.11629654 | Eh |
| Kinetic Energy | 1754.38285494 | Eh |
| Virial Ratio | 2.00361984 | |
| Dispersion correction | -0.027136356 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.33195 | 10.83174 | -2.50021 |
| y | 4.05633 | -5.16299 | -1.10667 |
| z | 4.82779 | -2.46381 | 2.36398 |
| μ [Debye] | 9.18718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.7334416 | Eh |
| Final Single Point Energy | -1760.76057795 | |
| CPCM Dielectric | -0.04631421 | Eh |
| Nuclear Repulsion | 3049.07859728 | Eh |
| Dispersion correction | -0.027136356 | Eh |
Report data
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