GENERAL INFO
| Title: | ethametsulfuron_CONF402_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428463 |
| 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 | 1.772094 |
| S1 | N8 | 1.660510 |
| S1 | O2 | 1.451482 |
| S1 | O3 | 1.445456 |
| O4 | C26 | 1.430719 |
| O4 | C20 | 1.314747 |
| O5 | C20 | 1.203709 |
| O6 | C25 | 1.436571 |
| O6 | C24 | 1.314285 |
| O7 | C21 | 1.210791 |
| N8 | C21 | 1.367285 |
| N8 | H30 | 1.031010 |
| N9 | C21 | 1.378008 |
| N9 | C22 | 1.372933 |
| N9 | H46 | 1.011892 |
| N10 | C23 | 1.339463 |
| N10 | C22 | 1.313914 |
| N11 | C24 | 1.330908 |
| N11 | C22 | 1.328119 |
| N12 | C23 | 1.341432 |
| N12 | C24 | 1.311514 |
| N13 | C28 | 1.440839 |
| N13 | C23 | 1.328088 |
| N13 | H36 | 1.007913 |
| C14 | C15 | 1.394766 |
| C14 | C16 | 1.385616 |
| C15 | C20 | 1.494855 |
| C15 | C17 | 1.387034 |
| C16 | C18 | 1.386810 |
| C16 | H29 | 1.080251 |
| C17 | C19 | 1.388046 |
| C17 | H31 | 1.082039 |
| C18 | C19 | 1.384897 |
| C18 | H32 | 1.081187 |
| C19 | H33 | 1.081583 |
| C25 | C27 | 1.510534 |
| C25 | H35 | 1.090034 |
| C25 | H34 | 1.089176 |
| C26 | H38 | 1.090258 |
| C26 | H39 | 1.089237 |
| C26 | H37 | 1.085792 |
| C27 | H41 | 1.090290 |
| C27 | H40 | 1.090125 |
| C27 | H42 | 1.089243 |
| C28 | H45 | 1.090263 |
| C28 | H44 | 1.090233 |
| C28 | H43 | 1.084981 |
Solvation input
| CPCM Dielectric | -0.04405734Eh |
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 | -1760.73433115 | Eh |
| Nuclear Repulsion | 3042.55731624 | Eh |
| Electronic Energy | -4803.29164739 | Eh |
| One Electron Energy | -8463.54818431 | Eh |
| Two Electron Energy | 3660.25653692 | Eh |
| Potential Energy | -3515.12184744 | Eh |
| Kinetic Energy | 1754.38751629 | Eh |
| Virial Ratio | 2.00361768 | |
| Dispersion correction | -0.026526979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.86197 | 7.98592 | -0.87605 |
| y | 8.25489 | -8.07840 | 0.17649 |
| z | 6.21186 | -3.50963 | 2.70223 |
| μ [Debye] | 7.23438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73433115 | Eh |
| Final Single Point Energy | -1760.76085813 | |
| CPCM Dielectric | -0.04405734 | Eh |
| Nuclear Repulsion | 3042.55731624 | Eh |
| Dispersion correction | -0.026526979 | Eh |
Report data
This HTML file
