GENERAL INFO
| Title: | ethametsulfuron_CONF532_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428415 |
| 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 | 1.780077 |
| S1 | N8 | 1.663309 |
| S1 | O3 | 1.448707 |
| S1 | O2 | 1.448402 |
| O4 | C26 | 1.428459 |
| O4 | C20 | 1.318343 |
| O5 | C20 | 1.202807 |
| O6 | C25 | 1.436523 |
| O6 | C24 | 1.312134 |
| O7 | C21 | 1.209932 |
| N8 | C21 | 1.371560 |
| N8 | H30 | 1.032939 |
| N9 | C21 | 1.376969 |
| N9 | C22 | 1.372634 |
| N9 | H46 | 1.011958 |
| N10 | C23 | 1.335615 |
| N10 | C22 | 1.318967 |
| N11 | C24 | 1.334682 |
| N11 | C22 | 1.323595 |
| N12 | C23 | 1.344973 |
| N12 | C24 | 1.307980 |
| N13 | C28 | 1.442050 |
| N13 | C23 | 1.326492 |
| N13 | H36 | 1.007040 |
| C14 | C15 | 1.394772 |
| C14 | C16 | 1.385292 |
| C15 | C20 | 1.491375 |
| C15 | C17 | 1.388113 |
| C16 | C18 | 1.386735 |
| C16 | H29 | 1.081524 |
| C17 | C19 | 1.386567 |
| C17 | H31 | 1.081907 |
| C18 | C19 | 1.385186 |
| C18 | H32 | 1.081228 |
| C19 | H33 | 1.081436 |
| C25 | C27 | 1.506753 |
| C25 | H35 | 1.091556 |
| C25 | H34 | 1.091547 |
| C26 | H37 | 1.089773 |
| C26 | H39 | 1.089643 |
| C26 | H38 | 1.085981 |
| C27 | H40 | 1.090343 |
| C27 | H42 | 1.090330 |
| C27 | H41 | 1.090069 |
| C28 | H45 | 1.091483 |
| C28 | H44 | 1.088790 |
| C28 | H43 | 1.086596 |
Solvation input
| CPCM Dielectric | -0.05278456Eh |
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 | -1760.73624229 | Eh |
| Nuclear Repulsion | 2905.70748312 | Eh |
| Electronic Energy | -4666.44372541 | Eh |
| One Electron Energy | -8190.13995312 | Eh |
| Two Electron Energy | 3523.69622771 | Eh |
| Potential Energy | -3515.11887014 | Eh |
| Kinetic Energy | 1754.38262785 | Eh |
| Virial Ratio | 2.00362157 | |
| Dispersion correction | -0.021980371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.61093 | 15.14844 | -4.46250 |
| y | 7.88377 | -7.91497 | -0.03120 |
| z | 5.01194 | -2.55391 | 2.45803 |
| μ [Debye] | 12.94989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73624229 | Eh |
| Final Single Point Energy | -1760.75822266 | |
| CPCM Dielectric | -0.05278456 | Eh |
| Nuclear Repulsion | 2905.70748312 | Eh |
| Dispersion correction | -0.021980371 | Eh |
Report data
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