GENERAL INFO
| Title: | ethoxisulfuron_CONF1786_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427678 |
| 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 | 1.649593 |
| S1 | O2 | 1.608619 |
| S1 | O4 | 1.439021 |
| S1 | O5 | 1.433414 |
| O2 | C13 | 1.388555 |
| O3 | C19 | 1.424975 |
| O3 | C14 | 1.336750 |
| O6 | C26 | 1.425513 |
| O6 | C23 | 1.318930 |
| O7 | C27 | 1.424818 |
| O7 | C24 | 1.319532 |
| O8 | C20 | 1.208567 |
| N9 | C20 | 1.376444 |
| N9 | H34 | 1.032781 |
| N10 | C21 | 1.379676 |
| N10 | C20 | 1.374244 |
| N10 | H35 | 1.011899 |
| N11 | C23 | 1.330119 |
| N11 | C21 | 1.322426 |
| N12 | C24 | 1.325785 |
| N12 | C21 | 1.318840 |
| C13 | C14 | 1.399836 |
| C13 | C15 | 1.379182 |
| C14 | C16 | 1.392433 |
| C15 | C17 | 1.388417 |
| C15 | H28 | 1.082382 |
| C16 | C18 | 1.389329 |
| C16 | H29 | 1.081205 |
| C17 | C18 | 1.385063 |
| C17 | H30 | 1.081092 |
| C18 | H31 | 1.082086 |
| C19 | C22 | 1.513118 |
| C19 | H32 | 1.093764 |
| C19 | H33 | 1.089562 |
| C22 | H38 | 1.090785 |
| C22 | H37 | 1.090374 |
| C22 | H36 | 1.090262 |
| C23 | C25 | 1.384268 |
| C24 | C25 | 1.390271 |
| C25 | H39 | 1.080137 |
| C26 | H41 | 1.090660 |
| C26 | H42 | 1.090632 |
| C26 | H40 | 1.086670 |
| C27 | H45 | 1.090106 |
| C27 | H44 | 1.090019 |
| C27 | H43 | 1.086955 |
Solvation input
| CPCM Dielectric | -0.04031750Eh |
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 | -1726.39418781 | Eh |
| Nuclear Repulsion | 2816.54802193 | Eh |
| Electronic Energy | -4542.94220974 | Eh |
| One Electron Energy | -7965.83276624 | Eh |
| Two Electron Energy | 3422.89055650 | Eh |
| Potential Energy | -3446.49492740 | Eh |
| Kinetic Energy | 1720.10073959 | Eh |
| Virial Ratio | 2.00365877 | |
| Dispersion correction | -0.022580358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.64447 | -5.92660 | -2.28213 |
| y | -1.67523 | 2.56843 | 0.89320 |
| z | -16.96109 | 14.71145 | -2.24964 |
| μ [Debye] | 8.45574 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39418781 | Eh |
| Final Single Point Energy | -1726.41676817 | |
| CPCM Dielectric | -0.0403175 | Eh |
| Nuclear Repulsion | 2816.54802193 | Eh |
| Dispersion correction | -0.022580358 | Eh |
Report data
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