GENERAL INFO
| Title: | ethametsulfuron_CONF421_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428456 |
| 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 | 1.771798 |
| S1 | N8 | 1.660487 |
| S1 | O3 | 1.451260 |
| S1 | O2 | 1.445545 |
| O4 | C26 | 1.430510 |
| O4 | C20 | 1.315330 |
| O5 | C20 | 1.203331 |
| O6 | C25 | 1.436121 |
| O6 | C24 | 1.315305 |
| O7 | C21 | 1.210601 |
| N8 | C21 | 1.367008 |
| N8 | H30 | 1.032743 |
| N9 | C21 | 1.378800 |
| N9 | C22 | 1.371361 |
| N9 | H46 | 1.011869 |
| N10 | C23 | 1.342865 |
| N10 | C22 | 1.318269 |
| N11 | C24 | 1.326715 |
| N11 | C22 | 1.323996 |
| N12 | C23 | 1.335129 |
| N12 | C24 | 1.317234 |
| N13 | C28 | 1.443029 |
| N13 | C23 | 1.326660 |
| N13 | H36 | 1.006803 |
| C14 | C15 | 1.394509 |
| C14 | C16 | 1.385949 |
| C15 | C20 | 1.495388 |
| C15 | C17 | 1.387289 |
| C16 | C18 | 1.386617 |
| C16 | H29 | 1.080256 |
| C17 | C19 | 1.387855 |
| C17 | H31 | 1.082078 |
| C18 | C19 | 1.384989 |
| C18 | H32 | 1.081201 |
| C19 | H33 | 1.081568 |
| C25 | C27 | 1.510223 |
| C25 | H35 | 1.090217 |
| C25 | H34 | 1.089038 |
| C26 | H37 | 1.090153 |
| C26 | H39 | 1.089459 |
| C26 | H38 | 1.085979 |
| C27 | H40 | 1.090863 |
| C27 | H42 | 1.090488 |
| C27 | H41 | 1.089515 |
| C28 | H43 | 1.090761 |
| C28 | H45 | 1.089413 |
| C28 | H44 | 1.086308 |
Solvation input
| CPCM Dielectric | -0.04490486Eh |
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 | -1760.73637453 | Eh |
| Nuclear Repulsion | 2995.50715378 | Eh |
| Electronic Energy | -4756.24352831 | Eh |
| One Electron Energy | -8369.27495860 | Eh |
| Two Electron Energy | 3613.03143028 | Eh |
| Potential Energy | -3515.12449365 | Eh |
| Kinetic Energy | 1754.38811912 | Eh |
| Virial Ratio | 2.00361850 | |
| Dispersion correction | -0.025234208 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.23662 | 11.26551 | 0.02889 |
| y | 9.02561 | -7.08583 | 1.93979 |
| z | 2.98018 | -1.37775 | 1.60244 |
| μ [Debye] | 6.39575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73637453 | Eh |
| Final Single Point Energy | -1760.76160874 | |
| CPCM Dielectric | -0.04490486 | Eh |
| Nuclear Repulsion | 2995.50715378 | Eh |
| Dispersion correction | -0.025234208 | Eh |
Report data
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