GENERAL INFO
| Title: | tolpyralate_CONF194_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376169 |
| 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 | O5 | 1.455284 |
| S1 | C25 | 1.785818 |
| S1 | O4 | 1.455142 |
| S1 | C15 | 1.784499 |
| O2 | C16 | 1.351906 |
| O2 | C26 | 1.435018 |
| O3 | C27 | 1.414020 |
| O3 | C21 | 1.334037 |
| O6 | C18 | 1.213783 |
| O7 | C32 | 1.334321 |
| O7 | C27 | 1.417828 |
| O8 | C31 | 1.401679 |
| O8 | C29 | 1.401322 |
| O9 | C33 | 1.422961 |
| O9 | C32 | 1.319441 |
| O10 | C32 | 1.196993 |
| N11 | N12 | 1.340996 |
| N11 | C21 | 1.338903 |
| N11 | C23 | 1.449429 |
| N12 | C24 | 1.308060 |
| C13 | C16 | 1.398298 |
| C13 | C14 | 1.393133 |
| C13 | C22 | 1.498968 |
| C14 | C19 | 1.391591 |
| C14 | C18 | 1.498968 |
| C15 | C16 | 1.394139 |
| C15 | C20 | 1.387206 |
| C17 | C24 | 1.413178 |
| C17 | C21 | 1.390534 |
| C17 | C18 | 1.450871 |
| C19 | H34 | 1.082740 |
| C19 | C20 | 1.380409 |
| C20 | H35 | 1.080862 |
| C22 | H38 | 1.088891 |
| C22 | H36 | 1.088886 |
| C22 | H37 | 1.088390 |
| C23 | H40 | 1.087667 |
| C23 | H39 | 1.090193 |
| C23 | C28 | 1.517850 |
| C24 | H41 | 1.079247 |
| C25 | H44 | 1.085960 |
| C25 | H42 | 1.087287 |
| C25 | H43 | 1.089645 |
| C26 | H45 | 1.094171 |
| C26 | H46 | 1.090026 |
| C26 | C29 | 1.511613 |
| C27 | H47 | 1.090141 |
| C27 | C30 | 1.503801 |
| C28 | H49 | 1.088521 |
| C28 | H50 | 1.088873 |
| C28 | H48 | 1.089613 |
| C29 | H52 | 1.099721 |
| C29 | H51 | 1.094736 |
| C30 | H53 | 1.088510 |
| C30 | H55 | 1.088309 |
| C30 | H54 | 1.089519 |
| C31 | H56 | 1.096772 |
| C31 | H58 | 1.096789 |
| C31 | H57 | 1.088994 |
| C33 | H61 | 1.089727 |
| C33 | H60 | 1.089945 |
| C33 | H59 | 1.085950 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94977682 | Eh |
| Nuclear Repulsion | 3964.76583560 | Eh |
| Electronic Energy | -5966.71561243 | Eh |
| One Electron Energy | -10631.06435489 | Eh |
| Two Electron Energy | 4664.34874246 | Eh |
| Potential Energy | -3996.50262048 | Eh |
| Kinetic Energy | 1994.55284366 | Eh |
| Virial Ratio | 2.00370857 | |
| Dispersion correction | -0.039754911 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.09321 | 6.98067 | -2.11254 |
| y | 3.29408 | -3.69953 | -0.40545 |
| z | 4.21034 | -3.85875 | 0.35159 |
| μ [Debye] | 5.54021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94977682 | Eh |
| Final Single Point Energy | -2001.98953173 | |
| Nuclear Repulsion | 3964.7658356 | Eh |
| Dispersion correction | -0.039754911 | Eh |
Report data
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