GENERAL INFO
| Title: | ethametsulfuron_CONF524_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428416 |
| 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 | 1.778465 |
| S1 | N8 | 1.660802 |
| S1 | O3 | 1.449547 |
| S1 | O2 | 1.449424 |
| O4 | C26 | 1.428346 |
| O4 | C20 | 1.317957 |
| O5 | C20 | 1.203074 |
| O6 | C25 | 1.436483 |
| O6 | C24 | 1.313822 |
| O7 | C21 | 1.208690 |
| N8 | C21 | 1.372671 |
| N8 | H30 | 1.035970 |
| N9 | C21 | 1.378950 |
| N9 | C22 | 1.372146 |
| N9 | H46 | 1.012101 |
| N10 | C23 | 1.343023 |
| N10 | C22 | 1.318152 |
| N11 | C24 | 1.327583 |
| N11 | C22 | 1.323565 |
| N12 | C23 | 1.334199 |
| N12 | C24 | 1.317942 |
| N13 | C28 | 1.443284 |
| N13 | C23 | 1.326599 |
| N13 | H36 | 1.007023 |
| C14 | C15 | 1.395582 |
| C14 | C16 | 1.385151 |
| C15 | C20 | 1.491432 |
| C15 | C17 | 1.387984 |
| C16 | C18 | 1.387158 |
| C16 | H29 | 1.081366 |
| C17 | C19 | 1.386954 |
| C17 | H31 | 1.082148 |
| C18 | C19 | 1.385208 |
| C18 | H32 | 1.081408 |
| C19 | H33 | 1.081518 |
| C25 | C27 | 1.507094 |
| C25 | H34 | 1.091996 |
| C25 | H35 | 1.091584 |
| C26 | H38 | 1.089955 |
| C26 | H39 | 1.089730 |
| C26 | H37 | 1.086066 |
| C27 | H41 | 1.090719 |
| C27 | H42 | 1.090622 |
| C27 | H40 | 1.090157 |
| C28 | H43 | 1.091054 |
| C28 | H45 | 1.091005 |
| C28 | H44 | 1.086521 |
Solvation input
| CPCM Dielectric | -0.05176846Eh |
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 | -1760.73554981 | Eh |
| Nuclear Repulsion | 2920.98269112 | Eh |
| Electronic Energy | -4681.71824093 | Eh |
| One Electron Energy | -8219.72725012 | Eh |
| Two Electron Energy | 3538.00900919 | Eh |
| Potential Energy | -3515.11523680 | Eh |
| Kinetic Energy | 1754.37968699 | Eh |
| Virial Ratio | 2.00362285 | |
| Dispersion correction | -0.023280712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.40807 | 14.20961 | -2.19846 |
| y | -1.82666 | -0.56656 | -2.39322 |
| z | -0.63374 | 0.31245 | -0.32129 |
| μ [Debye] | 8.30042 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73554981 | Eh |
| Final Single Point Energy | -1760.75883052 | |
| CPCM Dielectric | -0.05176846 | Eh |
| Nuclear Repulsion | 2920.98269112 | Eh |
| Dispersion correction | -0.023280712 | Eh |
Report data
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