GENERAL INFO
| Title: | cloransulam-methyl_CONF175_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430593 |
| 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 | 1.728475 |
| S2 | N10 | 1.645081 |
| S2 | O5 | 1.445568 |
| S2 | C14 | 1.773774 |
| S2 | O6 | 1.443170 |
| F3 | C23 | 1.322823 |
| O4 | C26 | 1.449280 |
| O4 | C18 | 1.294260 |
| O7 | C28 | 1.427985 |
| O7 | C25 | 1.315895 |
| O8 | C25 | 1.205056 |
| N9 | C15 | 1.374726 |
| N9 | N11 | 1.338900 |
| N9 | C18 | 1.362276 |
| N10 | H29 | 1.015799 |
| N10 | C16 | 1.408449 |
| N11 | C14 | 1.305211 |
| N12 | C14 | 1.335408 |
| N12 | C15 | 1.319351 |
| N13 | C23 | 1.331197 |
| N13 | C18 | 1.292247 |
| C15 | C20 | 1.403065 |
| C16 | C19 | 1.395485 |
| C16 | C17 | 1.397740 |
| C17 | C25 | 1.493411 |
| C17 | C21 | 1.389612 |
| C19 | C22 | 1.383541 |
| C20 | H30 | 1.079242 |
| C20 | C23 | 1.359742 |
| C21 | C24 | 1.383716 |
| C21 | H31 | 1.081368 |
| C22 | H32 | 1.081343 |
| C22 | C24 | 1.384119 |
| C24 | H33 | 1.081210 |
| C26 | C27 | 1.507142 |
| C26 | H35 | 1.089881 |
| C26 | H34 | 1.087381 |
| C27 | H37 | 1.090549 |
| C27 | H38 | 1.088969 |
| C27 | H36 | 1.089776 |
| C28 | H41 | 1.086118 |
| C28 | H40 | 1.089805 |
| C28 | H39 | 1.089668 |
Solvation input
| CPCM Dielectric | -0.04551095Eh |
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 | -2187.70222034 | Eh |
| Nuclear Repulsion | 3169.55739644 | Eh |
| Electronic Energy | -5357.25961678 | Eh |
| One Electron Energy | -9309.20337332 | Eh |
| Two Electron Energy | 3951.94375655 | Eh |
| Potential Energy | -4368.74974775 | Eh |
| Kinetic Energy | 2181.04752741 | Eh |
| Virial Ratio | 2.00305115 | |
| Dispersion correction | -0.023671005 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.56749 | 1.46585 | -1.10164 |
| y | -4.23266 | 7.58805 | 3.35539 |
| z | 7.35378 | -6.95926 | 0.39452 |
| μ [Debye] | 9.03247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70222034 | Eh |
| Final Single Point Energy | -2187.72589134 | |
| CPCM Dielectric | -0.04551095 | Eh |
| Nuclear Repulsion | 3169.55739644 | Eh |
| Dispersion correction | -0.023671005 | Eh |
Report data
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