GENERAL INFO
| Title: | ethoxisulfuron_CONF1536_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427684 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.643584 |
| S1 | O2 | 1.612101 |
| S1 | O4 | 1.439977 |
| S1 | O5 | 1.435912 |
| O2 | C13 | 1.388558 |
| O3 | C19 | 1.424035 |
| O3 | C14 | 1.337511 |
| O6 | C26 | 1.424914 |
| O6 | C23 | 1.319575 |
| O7 | C27 | 1.425321 |
| O7 | C24 | 1.319045 |
| O8 | C20 | 1.208925 |
| N9 | C20 | 1.372339 |
| N9 | H34 | 1.031360 |
| N10 | C21 | 1.378359 |
| N10 | C20 | 1.375382 |
| N10 | H35 | 1.011796 |
| N11 | C23 | 1.330091 |
| N11 | C21 | 1.323066 |
| N12 | C24 | 1.325673 |
| N12 | C21 | 1.318768 |
| C13 | C14 | 1.397259 |
| C13 | C15 | 1.378218 |
| C14 | C16 | 1.391923 |
| C15 | C17 | 1.388700 |
| C15 | H28 | 1.082647 |
| C16 | C18 | 1.389791 |
| C16 | H29 | 1.081145 |
| C17 | C18 | 1.384862 |
| C17 | H30 | 1.081141 |
| C18 | H31 | 1.082012 |
| C19 | C22 | 1.506621 |
| C19 | H33 | 1.094790 |
| C19 | H32 | 1.094645 |
| C22 | H36 | 1.090491 |
| C22 | H37 | 1.089891 |
| C22 | H38 | 1.089594 |
| C23 | C25 | 1.384058 |
| C24 | C25 | 1.390828 |
| C25 | H39 | 1.080228 |
| C26 | H40 | 1.091280 |
| C26 | H41 | 1.090587 |
| C26 | H42 | 1.086691 |
| C27 | H43 | 1.090037 |
| C27 | H45 | 1.090033 |
| C27 | H44 | 1.086858 |
Solvation input
| CPCM Dielectric | -0.03985932Eh |
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 | -1726.39312444 | Eh |
| Nuclear Repulsion | 2883.74751934 | Eh |
| Electronic Energy | -4610.14064378 | Eh |
| One Electron Energy | -8099.95222144 | Eh |
| Two Electron Energy | 3489.81157766 | Eh |
| Potential Energy | -3446.50809199 | Eh |
| Kinetic Energy | 1720.11496756 | Eh |
| Virial Ratio | 2.00364985 | |
| Dispersion correction | -0.024865318 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.78685 | -0.17458 | -0.96143 |
| y | -15.21737 | 12.80790 | -2.40947 |
| z | 13.61373 | -10.68893 | 2.92480 |
| μ [Debye] | 9.93720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39312444 | Eh |
| Final Single Point Energy | -1726.41798975 | |
| CPCM Dielectric | -0.03985932 | Eh |
| Nuclear Repulsion | 2883.74751934 | Eh |
| Dispersion correction | -0.024865318 | Eh |
Report data
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