GENERAL INFO
| Title: | cloransulam-methyl_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430563 |
| 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 | 1.721726 |
| S2 | C14 | 1.773971 |
| S2 | O6 | 1.443622 |
| S2 | O5 | 1.443433 |
| S2 | N10 | 1.650479 |
| F3 | C23 | 1.323054 |
| O4 | C26 | 1.449286 |
| O4 | C18 | 1.294513 |
| O7 | C25 | 1.318355 |
| O7 | C28 | 1.429261 |
| O8 | C25 | 1.208758 |
| N9 | C15 | 1.375101 |
| N9 | C18 | 1.361902 |
| N9 | N11 | 1.340297 |
| N10 | C16 | 1.412260 |
| N10 | H29 | 1.016743 |
| N11 | C14 | 1.304584 |
| N12 | C14 | 1.336945 |
| N12 | C15 | 1.319308 |
| N13 | C18 | 1.292823 |
| N13 | C23 | 1.330960 |
| C15 | C20 | 1.402221 |
| C16 | C17 | 1.404502 |
| C16 | C19 | 1.393593 |
| C17 | C25 | 1.490333 |
| C17 | C21 | 1.390706 |
| C19 | C22 | 1.386205 |
| C20 | H30 | 1.079129 |
| C20 | C23 | 1.359503 |
| C21 | H31 | 1.080466 |
| C21 | C24 | 1.384509 |
| C22 | H32 | 1.081481 |
| C22 | C24 | 1.382495 |
| C24 | H33 | 1.081325 |
| C26 | H35 | 1.089822 |
| C26 | H34 | 1.087406 |
| C26 | C27 | 1.507822 |
| C27 | H38 | 1.090513 |
| C27 | H36 | 1.089568 |
| C27 | H37 | 1.089939 |
| C28 | H40 | 1.090392 |
| C28 | H39 | 1.089588 |
| C28 | H41 | 1.086089 |
Solvation input
| CPCM Dielectric | -0.04553064Eh |
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 | -2187.70248427 | Eh |
| Nuclear Repulsion | 3230.23271064 | Eh |
| Electronic Energy | -5417.93519492 | Eh |
| One Electron Energy | -9430.17939470 | Eh |
| Two Electron Energy | 4012.24419978 | Eh |
| Potential Energy | -4368.74050247 | Eh |
| Kinetic Energy | 2181.03801819 | Eh |
| Virial Ratio | 2.00305564 | |
| Dispersion correction | -0.025946871 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.78359 | 18.50500 | -2.27859 |
| y | -16.83424 | 14.82264 | -2.01160 |
| z | -10.15221 | 6.55739 | -3.59481 |
| μ [Debye] | 11.96569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70248427 | Eh |
| Final Single Point Energy | -2187.72843114 | |
| CPCM Dielectric | -0.04553064 | Eh |
| Nuclear Repulsion | 3230.23271064 | Eh |
| Dispersion correction | -0.025946871 | Eh |
Report data
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