GENERAL INFO
| Title: | cloransulam-methyl_CONF214_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430580 |
| 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 | 1.726945 |
| S2 | O5 | 1.444235 |
| S2 | N10 | 1.644079 |
| S2 | O6 | 1.446033 |
| S2 | C14 | 1.772462 |
| F3 | C23 | 1.323157 |
| O4 | C26 | 1.448932 |
| O4 | C18 | 1.294368 |
| O7 | C28 | 1.428843 |
| O7 | C25 | 1.319631 |
| O8 | C25 | 1.203370 |
| N9 | C15 | 1.374580 |
| N9 | C18 | 1.361883 |
| N9 | N11 | 1.339049 |
| N10 | H29 | 1.016258 |
| N10 | C16 | 1.408185 |
| N11 | C14 | 1.305144 |
| N12 | C15 | 1.319123 |
| N12 | C14 | 1.335239 |
| N13 | C23 | 1.331566 |
| N13 | C18 | 1.292374 |
| C15 | C20 | 1.403077 |
| C16 | C19 | 1.394419 |
| C16 | C17 | 1.396318 |
| C17 | C25 | 1.493382 |
| C17 | C21 | 1.389441 |
| C19 | C22 | 1.384202 |
| C20 | C23 | 1.359693 |
| C20 | H30 | 1.079235 |
| C21 | H31 | 1.081308 |
| C21 | C24 | 1.384921 |
| C22 | C24 | 1.383909 |
| C22 | H32 | 1.081343 |
| C24 | H33 | 1.081330 |
| C26 | H34 | 1.090192 |
| C26 | H35 | 1.087846 |
| C26 | C27 | 1.507152 |
| C27 | H38 | 1.090842 |
| C27 | H36 | 1.090471 |
| C27 | H37 | 1.089657 |
| C28 | H39 | 1.086724 |
| C28 | H41 | 1.090418 |
| C28 | H40 | 1.090443 |
Solvation input
| CPCM Dielectric | -0.04643671Eh |
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 | -2187.70219651 | Eh |
| Nuclear Repulsion | 3161.21337948 | Eh |
| Electronic Energy | -5348.91557599 | Eh |
| One Electron Energy | -9292.92602909 | Eh |
| Two Electron Energy | 3944.01045311 | Eh |
| Potential Energy | -4368.73876627 | Eh |
| Kinetic Energy | 2181.03656976 | Eh |
| Virial Ratio | 2.00305617 | |
| Dispersion correction | -0.023358454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.60757 | -0.62786 | -1.23543 |
| y | -0.88179 | 2.42853 | 1.54674 |
| z | 6.22649 | -8.84582 | -2.61933 |
| μ [Debye] | 8.34529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70219651 | Eh |
| Final Single Point Energy | -2187.72555496 | |
| CPCM Dielectric | -0.04643671 | Eh |
| Nuclear Repulsion | 3161.21337948 | Eh |
| Dispersion correction | -0.023358454 | Eh |
Report data
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