GENERAL INFO
| Title: | ethametsulfuron_CONF424_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428453 |
| 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 | 1.772047 |
| S1 | N8 | 1.660177 |
| S1 | O3 | 1.451185 |
| S1 | O2 | 1.445852 |
| O4 | C26 | 1.430530 |
| O4 | C20 | 1.315672 |
| O5 | C20 | 1.203318 |
| O6 | C25 | 1.436298 |
| O6 | C24 | 1.315375 |
| O7 | C21 | 1.210736 |
| N8 | C21 | 1.366969 |
| N8 | H30 | 1.032841 |
| N9 | C21 | 1.379078 |
| N9 | C22 | 1.371348 |
| N9 | H46 | 1.011854 |
| N10 | C23 | 1.342574 |
| N10 | C22 | 1.318132 |
| N11 | C24 | 1.326747 |
| N11 | C22 | 1.323936 |
| N12 | C23 | 1.335077 |
| N12 | C24 | 1.317384 |
| N13 | C28 | 1.443004 |
| N13 | C23 | 1.326678 |
| N13 | H36 | 1.006809 |
| C14 | C15 | 1.394915 |
| C14 | C16 | 1.385780 |
| C15 | C20 | 1.495082 |
| C15 | C17 | 1.387510 |
| C16 | C18 | 1.386686 |
| C16 | H29 | 1.080271 |
| C17 | C19 | 1.387865 |
| C17 | H31 | 1.082077 |
| C18 | C19 | 1.384745 |
| C18 | H32 | 1.081208 |
| C19 | H33 | 1.081591 |
| C25 | C27 | 1.510151 |
| C25 | H34 | 1.090282 |
| C25 | H35 | 1.089051 |
| C26 | H39 | 1.089897 |
| C26 | H38 | 1.089670 |
| C26 | H37 | 1.085985 |
| C27 | H42 | 1.090895 |
| C27 | H40 | 1.090475 |
| C27 | H41 | 1.089328 |
| C28 | H43 | 1.090607 |
| C28 | H45 | 1.090051 |
| C28 | H44 | 1.086359 |
Solvation input
| CPCM Dielectric | -0.04537942Eh |
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 | -1760.73670154 | Eh |
| Nuclear Repulsion | 3002.33946787 | Eh |
| Electronic Energy | -4763.07616941 | Eh |
| One Electron Energy | -8382.96979098 | Eh |
| Two Electron Energy | 3619.89362157 | Eh |
| Potential Energy | -3515.12428106 | Eh |
| Kinetic Energy | 1754.38757952 | Eh |
| Virial Ratio | 2.00361900 | |
| Dispersion correction | -0.025254107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.85314 | 8.00644 | 0.15331 |
| y | 15.20280 | -12.79013 | 2.41267 |
| z | 3.82412 | -2.54366 | 1.28046 |
| μ [Debye] | 6.95359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73670154 | Eh |
| Final Single Point Energy | -1760.76195564 | |
| CPCM Dielectric | -0.04537942 | Eh |
| Nuclear Repulsion | 3002.33946787 | Eh |
| Dispersion correction | -0.025254107 | Eh |
Report data
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