GENERAL INFO
| Title: | ethoxisulfuron_CONF1300_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427719 |
| 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 | 1.642674 |
| S1 | O2 | 1.616667 |
| S1 | O4 | 1.436387 |
| S1 | O5 | 1.435021 |
| O2 | C13 | 1.389802 |
| O3 | C19 | 1.424813 |
| O3 | C14 | 1.341456 |
| O6 | C26 | 1.425817 |
| O6 | C23 | 1.318502 |
| O7 | C27 | 1.425215 |
| O7 | C24 | 1.318682 |
| O8 | C20 | 1.206019 |
| N9 | C20 | 1.380767 |
| N9 | H34 | 1.035599 |
| N10 | C21 | 1.378110 |
| N10 | C20 | 1.377385 |
| N10 | H35 | 1.011815 |
| N11 | C23 | 1.330706 |
| N11 | C21 | 1.323074 |
| N12 | C24 | 1.325715 |
| N12 | C21 | 1.319058 |
| C13 | C14 | 1.398908 |
| C13 | C15 | 1.379339 |
| C14 | C16 | 1.391698 |
| C15 | C17 | 1.387567 |
| C15 | H28 | 1.081940 |
| C16 | C18 | 1.388689 |
| C16 | H29 | 1.081110 |
| C17 | C18 | 1.384792 |
| C17 | H30 | 1.081163 |
| C18 | H31 | 1.082027 |
| C19 | C22 | 1.507167 |
| C19 | H33 | 1.094891 |
| C19 | H32 | 1.094502 |
| C22 | H38 | 1.090108 |
| C22 | H37 | 1.089953 |
| C22 | H36 | 1.089251 |
| C23 | C25 | 1.384166 |
| C24 | C25 | 1.391010 |
| C25 | H39 | 1.080174 |
| C26 | H42 | 1.091065 |
| C26 | H40 | 1.090272 |
| C26 | H41 | 1.086639 |
| C27 | H45 | 1.090227 |
| C27 | H44 | 1.089975 |
| C27 | H43 | 1.086835 |
Solvation input
| CPCM Dielectric | -0.03832973Eh |
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 | -1726.39147687 | Eh |
| Nuclear Repulsion | 2970.21268593 | Eh |
| Electronic Energy | -4696.60416279 | Eh |
| One Electron Energy | -8272.71084091 | Eh |
| Two Electron Energy | 3576.10667812 | Eh |
| Potential Energy | -3446.50641835 | Eh |
| Kinetic Energy | 1720.11494149 | Eh |
| Virial Ratio | 2.00364890 | |
| Dispersion correction | -0.027827546 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.44005 | 8.48078 | -2.95927 |
| y | -18.18312 | 15.37400 | -2.80912 |
| z | 5.18585 | -4.23960 | 0.94625 |
| μ [Debye] | 10.64641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39147687 | Eh |
| Final Single Point Energy | -1726.41930441 | |
| CPCM Dielectric | -0.03832973 | Eh |
| Nuclear Repulsion | 2970.21268593 | Eh |
| Dispersion correction | -0.027827546 | Eh |
Report data
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