GENERAL INFO
| Title: | tolpyralate_CONF1018_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376195 |
| 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 | 1.783712 |
| S1 | O4 | 1.454690 |
| S1 | O5 | 1.455170 |
| S1 | C25 | 1.785306 |
| O2 | C26 | 1.427865 |
| O2 | C16 | 1.354245 |
| O3 | C27 | 1.421720 |
| O3 | C21 | 1.340670 |
| O6 | C18 | 1.209464 |
| O7 | C27 | 1.411201 |
| O7 | C32 | 1.339367 |
| O8 | C31 | 1.397434 |
| O8 | C29 | 1.397144 |
| O9 | C32 | 1.317375 |
| O9 | C33 | 1.423435 |
| O10 | C32 | 1.195737 |
| N11 | C23 | 1.449003 |
| N11 | C21 | 1.342897 |
| N11 | N12 | 1.339879 |
| N12 | C24 | 1.308431 |
| C13 | C14 | 1.395858 |
| C13 | C16 | 1.396905 |
| C13 | C22 | 1.502523 |
| C14 | C19 | 1.389673 |
| C14 | C18 | 1.499866 |
| C15 | C20 | 1.386201 |
| C15 | C16 | 1.393751 |
| C17 | C18 | 1.456619 |
| C17 | C24 | 1.411495 |
| C17 | C21 | 1.388521 |
| C19 | C20 | 1.381951 |
| C19 | H34 | 1.081830 |
| C20 | H35 | 1.081023 |
| C22 | H36 | 1.091031 |
| C22 | H37 | 1.088032 |
| C22 | H38 | 1.089324 |
| C23 | H39 | 1.087509 |
| C23 | C28 | 1.518937 |
| C23 | H40 | 1.088281 |
| C24 | H41 | 1.078443 |
| C25 | H42 | 1.089604 |
| C25 | H44 | 1.087363 |
| C25 | H43 | 1.085417 |
| C26 | H46 | 1.093695 |
| C26 | H45 | 1.091503 |
| C26 | C29 | 1.513931 |
| C27 | C30 | 1.503311 |
| C27 | H47 | 1.091725 |
| C28 | H50 | 1.089920 |
| C28 | H48 | 1.089119 |
| C28 | H49 | 1.089736 |
| C29 | H52 | 1.100971 |
| C29 | H51 | 1.100300 |
| C30 | H54 | 1.088526 |
| C30 | H55 | 1.089713 |
| C30 | H53 | 1.088553 |
| C31 | H56 | 1.089084 |
| C31 | H57 | 1.097486 |
| C31 | H58 | 1.097908 |
| C33 | H59 | 1.089726 |
| C33 | H60 | 1.086010 |
| C33 | H61 | 1.089826 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94884892 | Eh |
| Nuclear Repulsion | 4054.68428076 | Eh |
| Electronic Energy | -6056.63312968 | Eh |
| One Electron Energy | -10809.64280866 | Eh |
| Two Electron Energy | 4753.00967898 | Eh |
| Potential Energy | -3996.49664363 | Eh |
| Kinetic Energy | 1994.54779472 | Eh |
| Virial Ratio | 2.00371064 | |
| Dispersion correction | -0.040769324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.09716 | -2.37118 | -0.27401 |
| y | -27.72028 | 26.01599 | -1.70430 |
| z | 0.09642 | -0.13136 | -0.03494 |
| μ [Debye] | 4.38851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94884892 | Eh |
| Final Single Point Energy | -2001.98961824 | |
| Nuclear Repulsion | 4054.68428076 | Eh |
| Dispersion correction | -0.040769324 | Eh |
Report data
This HTML file
