GENERAL INFO
| Title: | ethametsulfuron_CONF476_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428425 |
| 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 | 1.774799 |
| S1 | N8 | 1.661063 |
| S1 | O3 | 1.450869 |
| S1 | O2 | 1.446125 |
| O4 | C26 | 1.430572 |
| O4 | C20 | 1.316642 |
| O5 | C20 | 1.203326 |
| O6 | C25 | 1.436029 |
| O6 | C24 | 1.314736 |
| O7 | C21 | 1.210747 |
| N8 | C21 | 1.367653 |
| N8 | H30 | 1.032930 |
| N9 | C21 | 1.379046 |
| N9 | C22 | 1.371854 |
| N9 | H46 | 1.011934 |
| N10 | C23 | 1.342424 |
| N10 | C22 | 1.317149 |
| N11 | C24 | 1.326618 |
| N11 | C22 | 1.324536 |
| N12 | C23 | 1.334800 |
| N12 | C24 | 1.317556 |
| N13 | C28 | 1.442802 |
| N13 | C23 | 1.326925 |
| N13 | H36 | 1.006809 |
| C14 | C15 | 1.396278 |
| C14 | C16 | 1.385505 |
| C15 | C20 | 1.494206 |
| C15 | C17 | 1.388079 |
| C16 | C18 | 1.386866 |
| C16 | H29 | 1.080076 |
| C17 | C19 | 1.387850 |
| C17 | H31 | 1.081909 |
| C18 | C19 | 1.384067 |
| C18 | H32 | 1.081193 |
| C19 | H33 | 1.081564 |
| C25 | C27 | 1.506999 |
| C25 | H35 | 1.091656 |
| C25 | H34 | 1.091441 |
| C26 | H39 | 1.089743 |
| C26 | H38 | 1.089674 |
| C26 | H37 | 1.085860 |
| C27 | H41 | 1.090447 |
| C27 | H40 | 1.090306 |
| C27 | H42 | 1.090128 |
| C28 | H43 | 1.090651 |
| C28 | H45 | 1.090181 |
| C28 | H44 | 1.086250 |
Solvation input
| CPCM Dielectric | -0.04541790Eh |
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 | -1760.73715097 | Eh |
| Nuclear Repulsion | 3002.69134340 | Eh |
| Electronic Energy | -4763.42849437 | Eh |
| One Electron Energy | -8383.74850395 | Eh |
| Two Electron Energy | 3620.32000958 | Eh |
| Potential Energy | -3515.12403656 | Eh |
| Kinetic Energy | 1754.38688559 | Eh |
| Virial Ratio | 2.00361965 | |
| Dispersion correction | -0.024972557 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.08171 | 11.17677 | 0.09506 |
| y | 17.17098 | -14.47708 | 2.69391 |
| z | 3.40217 | -2.13265 | 1.26952 |
| μ [Debye] | 7.57347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73715097 | Eh |
| Final Single Point Energy | -1760.76212352 | |
| CPCM Dielectric | -0.0454179 | Eh |
| Nuclear Repulsion | 3002.6913434 | Eh |
| Dispersion correction | -0.024972557 | Eh |
Report data
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