GENERAL INFO
| Title: | tolpyralate_CONF996_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376076 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H28N2O9S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O4 | 1.462023 |
| S1 | O5 | 1.460450 |
| S1 | C15 | 1.782997 |
| S1 | C25 | 1.776579 |
| O2 | C16 | 1.352499 |
| O2 | C26 | 1.431853 |
| O3 | C21 | 1.333172 |
| O3 | C27 | 1.418581 |
| O6 | C18 | 1.217868 |
| O7 | C32 | 1.332163 |
| O7 | C27 | 1.418479 |
| O8 | C29 | 1.404889 |
| O8 | C31 | 1.405023 |
| O9 | C32 | 1.312312 |
| O9 | C33 | 1.430777 |
| O10 | C32 | 1.201821 |
| N11 | C23 | 1.452645 |
| N11 | N12 | 1.343631 |
| N11 | C21 | 1.334323 |
| N12 | C24 | 1.308813 |
| C13 | C16 | 1.399404 |
| C13 | C22 | 1.501221 |
| C13 | C14 | 1.396174 |
| C14 | C19 | 1.387763 |
| C14 | C18 | 1.502624 |
| C15 | C16 | 1.395552 |
| C15 | C20 | 1.385959 |
| C17 | C18 | 1.443548 |
| C17 | C21 | 1.393277 |
| C17 | C24 | 1.412537 |
| C19 | C20 | 1.382123 |
| C19 | H34 | 1.082408 |
| C20 | H35 | 1.080915 |
| C22 | H37 | 1.089014 |
| C22 | H38 | 1.087785 |
| C22 | H36 | 1.091765 |
| C23 | C28 | 1.516426 |
| C23 | H40 | 1.088372 |
| C23 | H39 | 1.088296 |
| C24 | H41 | 1.079943 |
| C25 | H44 | 1.088430 |
| C25 | H42 | 1.090746 |
| C25 | H43 | 1.086512 |
| C26 | H46 | 1.093352 |
| C26 | C29 | 1.503228 |
| C26 | H45 | 1.092068 |
| C27 | H47 | 1.090999 |
| C27 | C30 | 1.501499 |
| C28 | H50 | 1.090059 |
| C28 | H49 | 1.090164 |
| C28 | H48 | 1.089922 |
| C29 | H52 | 1.099604 |
| C29 | H51 | 1.099043 |
| C30 | H54 | 1.090376 |
| C30 | H53 | 1.088977 |
| C30 | H55 | 1.088910 |
| C31 | H56 | 1.090214 |
| C31 | H58 | 1.096792 |
| C31 | H57 | 1.096882 |
| C33 | H61 | 1.089680 |
| C33 | H60 | 1.089739 |
| C33 | H59 | 1.086167 |
Solvation input
| CPCM Dielectric | -0.05397530Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2001.98788680 | Eh |
| Nuclear Repulsion | 3858.49886765 | Eh |
| Electronic Energy | -5860.48675445 | Eh |
| One Electron Energy | -10419.31067807 | Eh |
| Two Electron Energy | 4558.82392362 | Eh |
| Potential Energy | -3996.40812833 | Eh |
| Kinetic Energy | 1994.42024153 | Eh |
| Virial Ratio | 2.00379441 | |
| Dispersion correction | -0.035507931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.23495 | 6.68606 | -2.54889 |
| y | -1.03747 | 1.33748 | 0.30001 |
| z | -20.14804 | 17.59805 | -2.54999 |
| μ [Debye] | 9.19601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9878868 | Eh |
| Final Single Point Energy | -2002.02339473 | |
| CPCM Dielectric | -0.0539753 | Eh |
| Nuclear Repulsion | 3858.49886765 | Eh |
| Dispersion correction | -0.035507931 | Eh |
Report data
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