GENERAL INFO
| Title: | ethoxisulfuron_CONF1286_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427725 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.643890 |
| S1 | O2 | 1.620553 |
| S1 | O5 | 1.439364 |
| S1 | O4 | 1.431836 |
| O2 | C13 | 1.389986 |
| O3 | C19 | 1.428184 |
| O3 | C14 | 1.340939 |
| O6 | C26 | 1.424781 |
| O6 | C23 | 1.318236 |
| O7 | C27 | 1.425540 |
| O7 | C24 | 1.319527 |
| O8 | C20 | 1.205319 |
| N9 | C20 | 1.383713 |
| N9 | H34 | 1.034037 |
| N10 | C21 | 1.380519 |
| N10 | C20 | 1.375963 |
| N10 | H35 | 1.011888 |
| N11 | C23 | 1.330630 |
| N11 | C21 | 1.322115 |
| N12 | C24 | 1.325742 |
| N12 | C21 | 1.318799 |
| C13 | C14 | 1.399534 |
| C13 | C15 | 1.382336 |
| C14 | C16 | 1.393662 |
| C15 | C17 | 1.386886 |
| C15 | H28 | 1.081698 |
| C16 | C18 | 1.387619 |
| C16 | H29 | 1.081312 |
| C17 | C18 | 1.385774 |
| C17 | H30 | 1.081127 |
| C18 | H31 | 1.081922 |
| C19 | C22 | 1.506593 |
| C19 | H33 | 1.094441 |
| C19 | H32 | 1.094426 |
| C22 | H38 | 1.090414 |
| C22 | H36 | 1.089739 |
| C22 | H37 | 1.088534 |
| C23 | C25 | 1.385337 |
| C24 | C25 | 1.390228 |
| C25 | H39 | 1.080057 |
| C26 | H40 | 1.090713 |
| C26 | H41 | 1.090432 |
| C26 | H42 | 1.086760 |
| C27 | H45 | 1.090504 |
| C27 | H43 | 1.090086 |
| C27 | H44 | 1.086842 |
Solvation input
| CPCM Dielectric | -0.03863088Eh |
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 | -1726.39053935 | Eh |
| Nuclear Repulsion | 3060.07406446 | Eh |
| Electronic Energy | -4786.46460382 | Eh |
| One Electron Energy | -8451.70122116 | Eh |
| Two Electron Energy | 3665.23661735 | Eh |
| Potential Energy | -3446.50466425 | Eh |
| Kinetic Energy | 1720.11412490 | Eh |
| Virial Ratio | 2.00364884 | |
| Dispersion correction | -0.031958575 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.35742 | 13.00900 | -4.34843 |
| y | -12.72384 | 11.57560 | -1.14824 |
| z | -8.02392 | 6.32967 | -1.69425 |
| μ [Debye] | 12.21591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39053935 | Eh |
| Final Single Point Energy | -1726.42249793 | |
| CPCM Dielectric | -0.03863088 | Eh |
| Nuclear Repulsion | 3060.07406446 | Eh |
| Dispersion correction | -0.031958575 | Eh |
Report data
This HTML file
