GENERAL INFO
| Title: | ethametsulfuron_CONF452_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428437 |
| 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 | 1.773820 |
| S1 | N8 | 1.659437 |
| S1 | O2 | 1.451030 |
| S1 | O3 | 1.445981 |
| O4 | C26 | 1.430545 |
| O4 | C20 | 1.316193 |
| O5 | C20 | 1.203517 |
| O6 | C25 | 1.437561 |
| O6 | C24 | 1.313954 |
| O7 | C21 | 1.210777 |
| N8 | C21 | 1.366526 |
| N8 | H30 | 1.031484 |
| N9 | C21 | 1.379548 |
| N9 | C22 | 1.371987 |
| N9 | H46 | 1.012019 |
| N10 | C23 | 1.339759 |
| N10 | C22 | 1.314771 |
| N11 | C24 | 1.329775 |
| N11 | C22 | 1.327505 |
| N12 | C23 | 1.341046 |
| N12 | C24 | 1.311556 |
| N13 | C28 | 1.441728 |
| N13 | C23 | 1.327842 |
| N13 | H36 | 1.006850 |
| C14 | C15 | 1.395958 |
| C14 | C16 | 1.385508 |
| C15 | C20 | 1.494063 |
| C15 | C17 | 1.387861 |
| C16 | C18 | 1.386985 |
| C16 | H29 | 1.080225 |
| C17 | C19 | 1.387922 |
| C17 | H31 | 1.081872 |
| C18 | C19 | 1.384246 |
| C18 | H32 | 1.081193 |
| C19 | H33 | 1.081534 |
| C25 | C27 | 1.506720 |
| C25 | H35 | 1.092160 |
| C25 | H34 | 1.091286 |
| C26 | H37 | 1.090081 |
| C26 | H38 | 1.089584 |
| C26 | H39 | 1.085908 |
| C27 | H42 | 1.090319 |
| C27 | H41 | 1.090254 |
| C27 | H40 | 1.090174 |
| C28 | H43 | 1.090756 |
| C28 | H44 | 1.087769 |
| C28 | H45 | 1.085736 |
Solvation input
| CPCM Dielectric | -0.04489071Eh |
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 | -1760.73730953 | Eh |
| Nuclear Repulsion | 3020.24707144 | Eh |
| Electronic Energy | -4780.98438096 | Eh |
| One Electron Energy | -8418.93350720 | Eh |
| Two Electron Energy | 3637.94912624 | Eh |
| Potential Energy | -3515.12392365 | Eh |
| Kinetic Energy | 1754.38661413 | Eh |
| Virial Ratio | 2.00361990 | |
| Dispersion correction | -0.025169441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.24161 | 8.39063 | -0.85097 |
| y | 11.82150 | -11.40583 | 0.41568 |
| z | 8.72778 | -5.79124 | 2.93653 |
| μ [Debye] | 7.84266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73730953 | Eh |
| Final Single Point Energy | -1760.76247897 | |
| CPCM Dielectric | -0.04489071 | Eh |
| Nuclear Repulsion | 3020.24707144 | Eh |
| Dispersion correction | -0.025169441 | Eh |
Report data
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