GENERAL INFO
| Title: | tolpyralate_CONF654_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376148 |
| 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 | 1.455005 |
| S1 | C15 | 1.785092 |
| S1 | O5 | 1.455255 |
| S1 | C25 | 1.786345 |
| O2 | C16 | 1.353783 |
| O2 | C26 | 1.429323 |
| O3 | C21 | 1.332863 |
| O3 | C27 | 1.416027 |
| O6 | C18 | 1.213194 |
| O7 | C27 | 1.416901 |
| O7 | C32 | 1.334580 |
| O8 | C29 | 1.398816 |
| O8 | C31 | 1.403696 |
| O9 | C32 | 1.318981 |
| O9 | C33 | 1.422279 |
| O10 | C32 | 1.197268 |
| N11 | C21 | 1.338969 |
| N11 | N12 | 1.341887 |
| N11 | C23 | 1.449249 |
| N12 | C24 | 1.307623 |
| C13 | C14 | 1.395258 |
| C13 | C22 | 1.501617 |
| C13 | C16 | 1.397049 |
| C14 | C19 | 1.388053 |
| C14 | C18 | 1.500996 |
| C15 | C20 | 1.385184 |
| C15 | C16 | 1.394639 |
| C17 | C21 | 1.390569 |
| C17 | C24 | 1.413048 |
| C17 | C18 | 1.448272 |
| C19 | H34 | 1.082441 |
| C19 | C20 | 1.381727 |
| C20 | H35 | 1.080887 |
| C22 | H36 | 1.089790 |
| C22 | H37 | 1.091036 |
| C22 | H38 | 1.087999 |
| C23 | C28 | 1.518559 |
| C23 | H39 | 1.088005 |
| C23 | H40 | 1.089855 |
| C24 | H41 | 1.079290 |
| C25 | H43 | 1.085867 |
| C25 | H44 | 1.089660 |
| C25 | H42 | 1.087322 |
| C26 | H46 | 1.091954 |
| C26 | C29 | 1.522397 |
| C26 | H45 | 1.094678 |
| C27 | C30 | 1.503348 |
| C27 | H47 | 1.089943 |
| C28 | H50 | 1.089623 |
| C28 | H48 | 1.089737 |
| C28 | H49 | 1.088771 |
| C29 | H51 | 1.093197 |
| C29 | H52 | 1.097895 |
| C30 | H54 | 1.088248 |
| C30 | H53 | 1.089593 |
| C30 | H55 | 1.088527 |
| C31 | H58 | 1.096445 |
| C31 | H57 | 1.089281 |
| C31 | H56 | 1.095442 |
| C33 | H61 | 1.090076 |
| C33 | H60 | 1.086089 |
| C33 | H59 | 1.089945 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95251228 | Eh |
| Nuclear Repulsion | 3816.72243698 | Eh |
| Electronic Energy | -5818.67494927 | Eh |
| One Electron Energy | -10334.36333082 | Eh |
| Two Electron Energy | 4515.68838155 | Eh |
| Potential Energy | -3996.48615844 | Eh |
| Kinetic Energy | 1994.53364615 | Eh |
| Virial Ratio | 2.00371960 | |
| Dispersion correction | -0.035383780 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.01645 | 1.46527 | -2.55117 |
| y | 1.23822 | -1.95686 | -0.71864 |
| z | -11.39308 | 10.43666 | -0.95642 |
| μ [Debye] | 7.16214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95251228 | Eh |
| Final Single Point Energy | -2001.98789606 | |
| Nuclear Repulsion | 3816.72243698 | Eh |
| Dispersion correction | -0.035383780 | Eh |
Report data
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