GENERAL INFO
| Title: | ethametsulfuron_CONF453_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428436 |
| 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 | 1.774941 |
| S1 | N8 | 1.660535 |
| S1 | O2 | 1.450954 |
| S1 | O3 | 1.446181 |
| O4 | C26 | 1.430427 |
| O4 | C20 | 1.316831 |
| O5 | C20 | 1.203303 |
| O6 | C25 | 1.436102 |
| O6 | C24 | 1.315347 |
| O7 | C21 | 1.210810 |
| N8 | C21 | 1.367180 |
| N8 | H30 | 1.033631 |
| N9 | C21 | 1.379452 |
| N9 | C22 | 1.372005 |
| N9 | H46 | 1.011850 |
| N10 | C23 | 1.341892 |
| N10 | C22 | 1.317496 |
| N11 | C24 | 1.327062 |
| N11 | C22 | 1.323908 |
| N12 | C23 | 1.335007 |
| N12 | C24 | 1.317577 |
| N13 | C28 | 1.442964 |
| N13 | C23 | 1.326870 |
| N13 | H36 | 1.006780 |
| C14 | C15 | 1.396354 |
| C14 | C16 | 1.385592 |
| C15 | C20 | 1.494118 |
| C15 | C17 | 1.388202 |
| C16 | C18 | 1.386798 |
| C16 | H29 | 1.080111 |
| C17 | C19 | 1.387765 |
| C17 | H31 | 1.081850 |
| C18 | C19 | 1.384113 |
| C18 | H32 | 1.081193 |
| C19 | H33 | 1.081529 |
| C25 | C27 | 1.509779 |
| C25 | H34 | 1.090305 |
| C25 | H35 | 1.089123 |
| C26 | H38 | 1.089840 |
| C26 | H39 | 1.089748 |
| C26 | H37 | 1.085949 |
| C27 | H40 | 1.090871 |
| C27 | H41 | 1.090465 |
| C27 | H42 | 1.089307 |
| C28 | H45 | 1.090724 |
| C28 | H43 | 1.090344 |
| C28 | H44 | 1.086366 |
Solvation input
| CPCM Dielectric | -0.04501161Eh |
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 | -1760.73578603 | Eh |
| Nuclear Repulsion | 3014.83957209 | Eh |
| Electronic Energy | -4775.57535812 | Eh |
| One Electron Energy | -8408.04885779 | Eh |
| Two Electron Energy | 3632.47349967 | Eh |
| Potential Energy | -3515.12468139 | Eh |
| Kinetic Energy | 1754.38889536 | Eh |
| Virial Ratio | 2.00361772 | |
| Dispersion correction | -0.025455770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.71201 | 12.41018 | -0.30183 |
| y | 5.68903 | -4.37969 | 1.30934 |
| z | 9.00855 | -6.45192 | 2.55663 |
| μ [Debye] | 7.34127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73578603 | Eh |
| Final Single Point Energy | -1760.7612418 | |
| CPCM Dielectric | -0.04501161 | Eh |
| Nuclear Repulsion | 3014.83957209 | Eh |
| Dispersion correction | -0.025455770 | Eh |
Report data
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