GENERAL INFO
| Title: | cloransulam-methyl_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430567 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13ClFN5O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.722044 |
| S2 | C14 | 1.773424 |
| S2 | O6 | 1.443053 |
| S2 | O5 | 1.442595 |
| S2 | N10 | 1.651079 |
| F3 | C23 | 1.323543 |
| O4 | C26 | 1.449559 |
| O4 | C18 | 1.294345 |
| O7 | C25 | 1.318177 |
| O7 | C28 | 1.429434 |
| O8 | C25 | 1.208875 |
| N9 | C15 | 1.374939 |
| N9 | C18 | 1.361868 |
| N9 | N11 | 1.340294 |
| N10 | C16 | 1.412210 |
| N10 | H29 | 1.017059 |
| N11 | C14 | 1.304509 |
| N12 | C14 | 1.336983 |
| N12 | C15 | 1.319225 |
| N13 | C18 | 1.292958 |
| N13 | C23 | 1.330599 |
| C15 | C20 | 1.402074 |
| C16 | C17 | 1.404750 |
| C16 | C19 | 1.393655 |
| C17 | C25 | 1.490189 |
| C17 | C21 | 1.390784 |
| C19 | C22 | 1.386153 |
| C20 | H30 | 1.078988 |
| C20 | C23 | 1.359425 |
| C21 | H31 | 1.080509 |
| C21 | C24 | 1.384403 |
| C22 | H32 | 1.081446 |
| C22 | C24 | 1.382514 |
| C24 | H33 | 1.081423 |
| C26 | H35 | 1.089582 |
| C26 | H34 | 1.086964 |
| C26 | C27 | 1.507852 |
| C27 | H36 | 1.090437 |
| C27 | H37 | 1.089575 |
| C27 | H38 | 1.089948 |
| C28 | H40 | 1.090293 |
| C28 | H39 | 1.089903 |
| C28 | H41 | 1.085858 |
Solvation input
| CPCM Dielectric | -0.04552096Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70246732 | Eh |
| Nuclear Repulsion | 3234.90147115 | Eh |
| Electronic Energy | -5422.60393847 | Eh |
| One Electron Energy | -9439.48120950 | Eh |
| Two Electron Energy | 4016.87727104 | Eh |
| Potential Energy | -4368.75056439 | Eh |
| Kinetic Energy | 2181.04809708 | Eh |
| Virial Ratio | 2.00305100 | |
| Dispersion correction | -0.026069895 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.87730 | 18.56526 | -2.31205 |
| y | -16.93899 | 14.93708 | -2.00191 |
| z | -10.20336 | 6.56769 | -3.63567 |
| μ [Debye] | 12.07589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70246732 | Eh |
| Final Single Point Energy | -2187.72853721 | |
| CPCM Dielectric | -0.04552096 | Eh |
| Nuclear Repulsion | 3234.90147115 | Eh |
| Dispersion correction | -0.026069895 | Eh |
Report data
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