GENERAL INFO
| Title: | ethametsulfuron_CONF463_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428433 |
| 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 | 1.771702 |
| S1 | N8 | 1.660736 |
| S1 | O3 | 1.451146 |
| S1 | O2 | 1.445535 |
| O4 | C26 | 1.430472 |
| O4 | C20 | 1.315403 |
| O5 | C20 | 1.203294 |
| O6 | C25 | 1.435967 |
| O6 | C24 | 1.314667 |
| O7 | C21 | 1.210671 |
| N8 | C21 | 1.366743 |
| N8 | H30 | 1.032997 |
| N9 | C21 | 1.379388 |
| N9 | C22 | 1.371081 |
| N9 | H46 | 1.011867 |
| N10 | C23 | 1.342847 |
| N10 | C22 | 1.317840 |
| N11 | C24 | 1.326532 |
| N11 | C22 | 1.324680 |
| N12 | C23 | 1.334786 |
| N12 | C24 | 1.317556 |
| N13 | C28 | 1.443108 |
| N13 | C23 | 1.326787 |
| N13 | H36 | 1.006791 |
| C14 | C15 | 1.394455 |
| C14 | C16 | 1.385877 |
| C15 | C20 | 1.495292 |
| C15 | C17 | 1.387412 |
| C16 | C18 | 1.386471 |
| C16 | H29 | 1.080239 |
| C17 | C19 | 1.387862 |
| C17 | H31 | 1.082086 |
| C18 | C19 | 1.385037 |
| C18 | H32 | 1.081189 |
| C19 | H33 | 1.081580 |
| C25 | C27 | 1.507009 |
| C25 | H34 | 1.091617 |
| C25 | H35 | 1.091593 |
| C26 | H39 | 1.090040 |
| C26 | H38 | 1.089592 |
| C26 | H37 | 1.085995 |
| C27 | H42 | 1.090384 |
| C27 | H40 | 1.090381 |
| C27 | H41 | 1.090109 |
| C28 | H44 | 1.090754 |
| C28 | H43 | 1.089631 |
| C28 | H45 | 1.086343 |
Solvation input
| CPCM Dielectric | -0.04520016Eh |
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 | -1760.73781972 | Eh |
| Nuclear Repulsion | 2980.63295624 | Eh |
| Electronic Energy | -4741.37077596 | Eh |
| One Electron Energy | -8339.52556189 | Eh |
| Two Electron Energy | 3598.15478593 | Eh |
| Potential Energy | -3515.12421299 | Eh |
| Kinetic Energy | 1754.38639326 | Eh |
| Virial Ratio | 2.00362031 | |
| Dispersion correction | -0.024732384 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.59384 | 12.66981 | 0.07596 |
| y | 13.52249 | -11.34577 | 2.17672 |
| z | 3.51060 | -2.09078 | 1.41982 |
| μ [Debye] | 6.60856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73781972 | Eh |
| Final Single Point Energy | -1760.76255211 | |
| CPCM Dielectric | -0.04520016 | Eh |
| Nuclear Repulsion | 2980.63295624 | Eh |
| Dispersion correction | -0.024732384 | Eh |
Report data
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