GENERAL INFO
| Title: | ethoxisulfuron_CONF1419_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427687 |
| 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 | 1.643933 |
| S1 | O2 | 1.614472 |
| S1 | O4 | 1.439772 |
| S1 | O5 | 1.435523 |
| O2 | C13 | 1.388457 |
| O3 | C19 | 1.425884 |
| O3 | C14 | 1.340173 |
| O6 | C26 | 1.425849 |
| O6 | C23 | 1.319155 |
| O7 | C27 | 1.425641 |
| O7 | C24 | 1.318727 |
| O8 | C20 | 1.208606 |
| N9 | C20 | 1.374487 |
| N9 | H34 | 1.031895 |
| N10 | C21 | 1.377914 |
| N10 | C20 | 1.375292 |
| N10 | H35 | 1.011849 |
| N11 | C23 | 1.330382 |
| N11 | C21 | 1.322781 |
| N12 | C24 | 1.325833 |
| N12 | C21 | 1.318799 |
| C13 | C14 | 1.397337 |
| C13 | C15 | 1.379237 |
| C14 | C16 | 1.392105 |
| C15 | C17 | 1.387957 |
| C15 | H28 | 1.082569 |
| C16 | C18 | 1.388857 |
| C16 | H29 | 1.081249 |
| C17 | C18 | 1.385226 |
| C17 | H30 | 1.081130 |
| C18 | H31 | 1.081945 |
| C19 | C22 | 1.511639 |
| C19 | H33 | 1.093225 |
| C19 | H32 | 1.088655 |
| C22 | H37 | 1.090657 |
| C22 | H38 | 1.090462 |
| C22 | H36 | 1.090264 |
| C23 | C25 | 1.384104 |
| C24 | C25 | 1.391052 |
| C25 | H39 | 1.080180 |
| C26 | H42 | 1.091301 |
| C26 | H40 | 1.090517 |
| C26 | H41 | 1.086520 |
| C27 | H45 | 1.090083 |
| C27 | H44 | 1.089911 |
| C27 | H43 | 1.086811 |
Solvation input
| CPCM Dielectric | -0.04007179Eh |
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 | -1726.39161653 | Eh |
| Nuclear Repulsion | 2918.40359104 | Eh |
| Electronic Energy | -4644.79520757 | Eh |
| One Electron Energy | -8168.94167090 | Eh |
| Two Electron Energy | 3524.14646333 | Eh |
| Potential Energy | -3446.50459909 | Eh |
| Kinetic Energy | 1720.11298256 | Eh |
| Virial Ratio | 2.00365013 | |
| Dispersion correction | -0.025758833 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.87932 | 4.73377 | -2.14555 |
| y | -21.50308 | 18.11615 | -3.38693 |
| z | 3.74518 | -2.08928 | 1.65590 |
| μ [Debye] | 11.02586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39161653 | Eh |
| Final Single Point Energy | -1726.41737536 | |
| CPCM Dielectric | -0.04007179 | Eh |
| Nuclear Repulsion | 2918.40359104 | Eh |
| Dispersion correction | -0.025758833 | Eh |
Report data
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