GENERAL INFO
| Title: | tolpyralate_CONF1017_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376124 |
| 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 | 1.460439 |
| S1 | C25 | 1.776775 |
| S1 | C15 | 1.781638 |
| S1 | O5 | 1.462165 |
| O2 | C26 | 1.432616 |
| O2 | C16 | 1.352972 |
| O3 | C21 | 1.333432 |
| O3 | C27 | 1.418938 |
| O6 | C18 | 1.218464 |
| O7 | C27 | 1.417771 |
| O7 | C32 | 1.333097 |
| O8 | C31 | 1.406994 |
| O8 | C29 | 1.406951 |
| O9 | C33 | 1.429989 |
| O9 | C32 | 1.312993 |
| O10 | C32 | 1.200929 |
| N11 | C23 | 1.452577 |
| N11 | C21 | 1.335373 |
| N11 | N12 | 1.343144 |
| N12 | C24 | 1.308774 |
| C13 | C16 | 1.397586 |
| C13 | C14 | 1.397987 |
| C13 | C22 | 1.501001 |
| C14 | C19 | 1.389627 |
| C14 | C18 | 1.499324 |
| C15 | C20 | 1.385017 |
| C15 | C16 | 1.395157 |
| C17 | C18 | 1.444780 |
| C17 | C21 | 1.393589 |
| C17 | C24 | 1.411722 |
| C19 | H34 | 1.082887 |
| C19 | C20 | 1.382139 |
| C20 | H35 | 1.080852 |
| C22 | H36 | 1.091793 |
| C22 | H37 | 1.087047 |
| C22 | H38 | 1.088128 |
| C23 | H40 | 1.087454 |
| C23 | H39 | 1.090194 |
| C23 | C28 | 1.515399 |
| C24 | H41 | 1.079835 |
| C25 | H44 | 1.088267 |
| C25 | H42 | 1.086305 |
| C25 | H43 | 1.090918 |
| C26 | H46 | 1.093117 |
| C26 | H45 | 1.094240 |
| C26 | C29 | 1.508974 |
| C27 | H47 | 1.090587 |
| C27 | C30 | 1.501733 |
| C28 | H49 | 1.089054 |
| C28 | H50 | 1.089005 |
| C28 | H48 | 1.089552 |
| C29 | H51 | 1.093128 |
| C29 | H52 | 1.098168 |
| C30 | H54 | 1.088852 |
| C30 | H55 | 1.089012 |
| C30 | H53 | 1.090101 |
| C31 | H58 | 1.090398 |
| C31 | H56 | 1.096577 |
| C31 | H57 | 1.095431 |
| C33 | H59 | 1.089438 |
| C33 | H60 | 1.085906 |
| C33 | H61 | 1.089339 |
Solvation input
| CPCM Dielectric | -0.05374676Eh |
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 | -2001.98615735 | Eh |
| Nuclear Repulsion | 3834.23680780 | Eh |
| Electronic Energy | -5836.22296516 | Eh |
| One Electron Energy | -10370.33524881 | Eh |
| Two Electron Energy | 4534.11228365 | Eh |
| Potential Energy | -3996.42354096 | Eh |
| Kinetic Energy | 1994.43738360 | Eh |
| Virial Ratio | 2.00378491 | |
| Dispersion correction | -0.035933615 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.42941 | 2.47498 | -2.95443 |
| y | -9.61362 | 9.23200 | -0.38162 |
| z | 10.31514 | -9.31289 | 1.00225 |
| μ [Debye] | 7.98900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98615735 | Eh |
| Final Single Point Energy | -2002.02209097 | |
| CPCM Dielectric | -0.05374676 | Eh |
| Nuclear Repulsion | 3834.2368078 | Eh |
| Dispersion correction | -0.035933615 | Eh |
Report data
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