GENERAL INFO
| Title: | tolpyralate_CONF364_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376162 |
| 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 | C25 | 1.786028 |
| S1 | O5 | 1.454582 |
| S1 | O4 | 1.454514 |
| S1 | C15 | 1.784284 |
| O2 | C16 | 1.355208 |
| O2 | C26 | 1.428302 |
| O3 | C21 | 1.337486 |
| O3 | C27 | 1.427890 |
| O6 | C18 | 1.210572 |
| O7 | C27 | 1.402261 |
| O7 | C32 | 1.339673 |
| O8 | C31 | 1.397475 |
| O8 | C29 | 1.397953 |
| O9 | C33 | 1.424237 |
| O9 | C32 | 1.314262 |
| O10 | C32 | 1.197048 |
| N11 | C21 | 1.341569 |
| N11 | N12 | 1.337409 |
| N11 | C23 | 1.447853 |
| N12 | C24 | 1.309107 |
| C13 | C14 | 1.396449 |
| C13 | C16 | 1.397113 |
| C13 | C22 | 1.503230 |
| C14 | C19 | 1.389576 |
| C14 | C18 | 1.499586 |
| C15 | C16 | 1.392254 |
| C15 | C20 | 1.386534 |
| C17 | C24 | 1.411719 |
| C17 | C21 | 1.387947 |
| C17 | C18 | 1.461292 |
| C19 | C20 | 1.380482 |
| C19 | H34 | 1.080821 |
| C20 | H35 | 1.080986 |
| C22 | H36 | 1.089481 |
| C22 | H37 | 1.087394 |
| C22 | H38 | 1.091088 |
| C23 | H39 | 1.089144 |
| C23 | C28 | 1.518250 |
| C23 | H40 | 1.090230 |
| C24 | H41 | 1.078645 |
| C25 | H42 | 1.087433 |
| C25 | H43 | 1.085581 |
| C25 | H44 | 1.089571 |
| C26 | H46 | 1.091395 |
| C26 | H45 | 1.094119 |
| C26 | C29 | 1.513967 |
| C27 | H47 | 1.094541 |
| C27 | C30 | 1.503796 |
| C28 | H50 | 1.088310 |
| C28 | H49 | 1.088291 |
| C28 | H48 | 1.089725 |
| C29 | H52 | 1.100323 |
| C29 | H51 | 1.100970 |
| C30 | H54 | 1.088643 |
| C30 | H53 | 1.088825 |
| C30 | H55 | 1.089758 |
| C31 | H57 | 1.097520 |
| C31 | H58 | 1.089078 |
| C31 | H56 | 1.097770 |
| C33 | H60 | 1.085261 |
| C33 | H61 | 1.089374 |
| C33 | H59 | 1.089394 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94638844 | Eh |
| Nuclear Repulsion | 4106.71103461 | Eh |
| Electronic Energy | -6108.65742305 | Eh |
| One Electron Energy | -10914.07258105 | Eh |
| Two Electron Energy | 4805.41515800 | Eh |
| Potential Energy | -3996.49633272 | Eh |
| Kinetic Energy | 1994.54994428 | Eh |
| Virial Ratio | 2.00370833 | |
| Dispersion correction | -0.042425915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.07120 | -0.23437 | -0.16317 |
| y | -23.74886 | 22.40572 | -1.34314 |
| z | -5.57554 | 5.60689 | 0.03135 |
| μ [Debye] | 3.44002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94638844 | Eh |
| Final Single Point Energy | -2001.98881435 | |
| Nuclear Repulsion | 4106.71103461 | Eh |
| Dispersion correction | -0.042425915 | Eh |
Report data
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