GENERAL INFO
| Title: | ethametsulfuron_CONF419_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428458 |
| 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 | 1.772021 |
| S1 | N8 | 1.661270 |
| S1 | O2 | 1.450994 |
| S1 | O3 | 1.445714 |
| O4 | C26 | 1.430391 |
| O4 | C20 | 1.315528 |
| O5 | C20 | 1.203230 |
| O6 | C25 | 1.436426 |
| O6 | C24 | 1.315494 |
| O7 | C21 | 1.210749 |
| N8 | C21 | 1.367417 |
| N8 | H30 | 1.032213 |
| N9 | C21 | 1.378221 |
| N9 | C22 | 1.371059 |
| N9 | H46 | 1.011925 |
| N10 | C23 | 1.343003 |
| N10 | C22 | 1.318234 |
| N11 | C24 | 1.326521 |
| N11 | C22 | 1.323807 |
| N12 | C23 | 1.335353 |
| N12 | C24 | 1.317188 |
| N13 | C28 | 1.442980 |
| N13 | C23 | 1.326682 |
| N13 | H36 | 1.006902 |
| C14 | C15 | 1.394650 |
| C14 | C16 | 1.386046 |
| C15 | C20 | 1.495165 |
| C15 | C17 | 1.387484 |
| C16 | C18 | 1.386575 |
| C16 | H29 | 1.080207 |
| C17 | C19 | 1.387767 |
| C17 | H31 | 1.082064 |
| C18 | C19 | 1.384939 |
| C18 | H32 | 1.081198 |
| C19 | H33 | 1.081577 |
| C25 | C27 | 1.510233 |
| C25 | H34 | 1.090293 |
| C25 | H35 | 1.089024 |
| C26 | H37 | 1.089980 |
| C26 | H38 | 1.089544 |
| C26 | H39 | 1.086002 |
| C27 | H40 | 1.090885 |
| C27 | H41 | 1.090497 |
| C27 | H42 | 1.089398 |
| C28 | H45 | 1.090727 |
| C28 | H43 | 1.089567 |
| C28 | H44 | 1.086370 |
Solvation input
| CPCM Dielectric | -0.04497386Eh |
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 | -1760.73653100 | Eh |
| Nuclear Repulsion | 2995.28911214 | Eh |
| Electronic Energy | -4756.02564314 | Eh |
| One Electron Energy | -8368.85663233 | Eh |
| Two Electron Energy | 3612.83098919 | Eh |
| Potential Energy | -3515.12340705 | Eh |
| Kinetic Energy | 1754.38687605 | Eh |
| Virial Ratio | 2.00361930 | |
| Dispersion correction | -0.025145896 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.03879 | 12.58960 | -0.44920 |
| y | 2.45951 | -2.18973 | 0.26978 |
| z | 6.69019 | -4.16881 | 2.52139 |
| μ [Debye] | 6.54579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.736531 | Eh |
| Final Single Point Energy | -1760.76167689 | |
| CPCM Dielectric | -0.04497386 | Eh |
| Nuclear Repulsion | 2995.28911214 | Eh |
| Dispersion correction | -0.025145896 | Eh |
Report data
This HTML file
