GENERAL INFO
| Title: | ethametsulfuron_CONF477_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428424 |
| 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 | 1.775358 |
| S1 | N8 | 1.661433 |
| S1 | O2 | 1.451562 |
| S1 | O3 | 1.446766 |
| O4 | C26 | 1.428718 |
| O4 | C20 | 1.316963 |
| O5 | C20 | 1.202988 |
| O6 | C25 | 1.436553 |
| O6 | C24 | 1.314395 |
| O7 | C21 | 1.210766 |
| N8 | C21 | 1.364834 |
| N8 | H30 | 1.031229 |
| N9 | C21 | 1.379713 |
| N9 | C22 | 1.370982 |
| N9 | H46 | 1.011903 |
| N10 | C23 | 1.343270 |
| N10 | C22 | 1.319634 |
| N11 | C24 | 1.326800 |
| N11 | C22 | 1.323704 |
| N12 | C23 | 1.334103 |
| N12 | C24 | 1.317737 |
| N13 | C28 | 1.442190 |
| N13 | C23 | 1.327709 |
| N13 | H36 | 1.007053 |
| C14 | C15 | 1.396047 |
| C14 | C16 | 1.386741 |
| C15 | C20 | 1.493257 |
| C15 | C17 | 1.388666 |
| C16 | C18 | 1.386058 |
| C16 | H29 | 1.079960 |
| C17 | C19 | 1.386770 |
| C17 | H31 | 1.081871 |
| C18 | C19 | 1.384467 |
| C18 | H32 | 1.081226 |
| C19 | H33 | 1.081519 |
| C25 | C27 | 1.509930 |
| C25 | H34 | 1.090314 |
| C25 | H35 | 1.088992 |
| C26 | H39 | 1.089965 |
| C26 | H37 | 1.089586 |
| C26 | H38 | 1.085624 |
| C27 | H40 | 1.090862 |
| C27 | H41 | 1.090478 |
| C27 | H42 | 1.089285 |
| C28 | H44 | 1.090983 |
| C28 | H45 | 1.089866 |
| C28 | H43 | 1.086096 |
Solvation input
| CPCM Dielectric | -0.04738812Eh |
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 | -1760.73480533 | Eh |
| Nuclear Repulsion | 3012.52956182 | Eh |
| Electronic Energy | -4773.26436714 | Eh |
| One Electron Energy | -8401.99774168 | Eh |
| Two Electron Energy | 3628.73337454 | Eh |
| Potential Energy | -3515.12281261 | Eh |
| Kinetic Energy | 1754.38800728 | Eh |
| Virial Ratio | 2.00361767 | |
| Dispersion correction | -0.026116696 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.82017 | 14.90793 | -1.91224 |
| y | 3.25448 | -2.94017 | 0.31431 |
| z | 7.26385 | -5.18130 | 2.08254 |
| μ [Debye] | 7.23071 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73480533 | Eh |
| Final Single Point Energy | -1760.76092202 | |
| CPCM Dielectric | -0.04738812 | Eh |
| Nuclear Repulsion | 3012.52956182 | Eh |
| Dispersion correction | -0.026116696 | Eh |
Report data
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