GENERAL INFO
| Title: | tolpyralate_CONF920_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376087 |
| 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 | C15 | 1.780772 |
| S1 | O5 | 1.461898 |
| S1 | C25 | 1.775709 |
| S1 | O4 | 1.460511 |
| O2 | C16 | 1.352172 |
| O2 | C26 | 1.433623 |
| O3 | C21 | 1.332562 |
| O3 | C27 | 1.418417 |
| O6 | C18 | 1.218140 |
| O7 | C32 | 1.331938 |
| O7 | C27 | 1.418792 |
| O8 | C29 | 1.405568 |
| O8 | C31 | 1.408386 |
| O9 | C32 | 1.311980 |
| O9 | C33 | 1.430352 |
| O10 | C32 | 1.201668 |
| N11 | C23 | 1.452770 |
| N11 | N12 | 1.343945 |
| N11 | C21 | 1.333937 |
| N12 | C24 | 1.308536 |
| C13 | C16 | 1.397071 |
| C13 | C22 | 1.499783 |
| C13 | C14 | 1.396018 |
| C14 | C19 | 1.388353 |
| C14 | C18 | 1.501722 |
| C15 | C20 | 1.385927 |
| C15 | C16 | 1.395015 |
| C17 | C21 | 1.394540 |
| C17 | C18 | 1.442687 |
| C17 | C24 | 1.412778 |
| C19 | H34 | 1.082419 |
| C19 | C20 | 1.382620 |
| C20 | H35 | 1.080994 |
| C22 | H38 | 1.089351 |
| C22 | H36 | 1.091451 |
| C22 | H37 | 1.088356 |
| C23 | C28 | 1.516257 |
| C23 | H40 | 1.088480 |
| C23 | H39 | 1.088156 |
| C24 | H41 | 1.079837 |
| C25 | H42 | 1.088269 |
| C25 | H43 | 1.086605 |
| C25 | H44 | 1.090938 |
| C26 | H45 | 1.093646 |
| C26 | C29 | 1.510284 |
| C26 | H46 | 1.093219 |
| C27 | C30 | 1.501394 |
| C27 | H47 | 1.090156 |
| C28 | H49 | 1.090138 |
| C28 | H48 | 1.089886 |
| C28 | H50 | 1.090074 |
| C29 | H52 | 1.093361 |
| C29 | H51 | 1.098010 |
| C30 | H55 | 1.090392 |
| C30 | H53 | 1.089013 |
| C30 | H54 | 1.088945 |
| C31 | H56 | 1.090888 |
| C31 | H57 | 1.093867 |
| C31 | H58 | 1.096432 |
| C33 | H59 | 1.089792 |
| C33 | H60 | 1.089898 |
| C33 | H61 | 1.086106 |
Solvation input
| CPCM Dielectric | -0.05257450Eh |
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 | -2001.98534855 | Eh |
| Nuclear Repulsion | 3848.33199061 | Eh |
| Electronic Energy | -5850.31733916 | Eh |
| One Electron Energy | -10398.09436877 | Eh |
| Two Electron Energy | 4547.77702961 | Eh |
| Potential Energy | -3996.42331589 | Eh |
| Kinetic Energy | 1994.43796733 | Eh |
| Virial Ratio | 2.00378421 | |
| Dispersion correction | -0.036262877 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.23957 | 5.79964 | -3.43993 |
| y | -4.38810 | 2.87952 | -1.50858 |
| z | -15.52008 | 13.91675 | -1.60333 |
| μ [Debye] | 10.38086 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98534855 | Eh |
| Final Single Point Energy | -2002.02161143 | |
| CPCM Dielectric | -0.0525745 | Eh |
| Nuclear Repulsion | 3848.33199061 | Eh |
| Dispersion correction | -0.036262877 | Eh |
Report data
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