GENERAL INFO
| Title: | tolpyralate_CONF894_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376134 |
| 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 | 1.455147 |
| S1 | C15 | 1.784737 |
| S1 | C25 | 1.786522 |
| S1 | O4 | 1.454738 |
| O2 | C16 | 1.354205 |
| O2 | C26 | 1.429694 |
| O3 | C27 | 1.411075 |
| O3 | C21 | 1.332622 |
| O6 | C18 | 1.213790 |
| O7 | C27 | 1.419262 |
| O7 | C32 | 1.331855 |
| O8 | C29 | 1.399049 |
| O8 | C31 | 1.400721 |
| O9 | C32 | 1.319511 |
| O9 | C33 | 1.423010 |
| O10 | C32 | 1.197557 |
| N11 | C21 | 1.338689 |
| N11 | N12 | 1.341528 |
| N11 | C23 | 1.449447 |
| N12 | C24 | 1.307421 |
| C13 | C22 | 1.502441 |
| C13 | C14 | 1.397178 |
| C13 | C16 | 1.398228 |
| C14 | C19 | 1.389706 |
| C14 | C18 | 1.501178 |
| C15 | C20 | 1.385581 |
| C15 | C16 | 1.393166 |
| C17 | C24 | 1.413408 |
| C17 | C21 | 1.391305 |
| C17 | C18 | 1.450596 |
| C19 | C20 | 1.380743 |
| C19 | H34 | 1.081620 |
| C20 | H35 | 1.080898 |
| C22 | H37 | 1.089153 |
| C22 | H38 | 1.091558 |
| C22 | H36 | 1.087117 |
| C23 | H40 | 1.087714 |
| C23 | H39 | 1.090054 |
| C23 | C28 | 1.517790 |
| C24 | H41 | 1.079634 |
| C25 | H43 | 1.085839 |
| C25 | H44 | 1.087416 |
| C25 | H42 | 1.089658 |
| C26 | H46 | 1.094815 |
| C26 | H45 | 1.092875 |
| C26 | C29 | 1.513102 |
| C27 | C30 | 1.503706 |
| C27 | H47 | 1.089622 |
| C28 | H50 | 1.088692 |
| C28 | H48 | 1.088943 |
| C28 | H49 | 1.089542 |
| C29 | H52 | 1.098534 |
| C29 | H51 | 1.093101 |
| C30 | H53 | 1.088381 |
| C30 | H55 | 1.089643 |
| C30 | H54 | 1.088554 |
| C31 | H56 | 1.090019 |
| C31 | H57 | 1.098125 |
| C31 | H58 | 1.094210 |
| C33 | H59 | 1.089938 |
| C33 | H61 | 1.085970 |
| C33 | H60 | 1.089763 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95261261 | Eh |
| Nuclear Repulsion | 3881.16914507 | Eh |
| Electronic Energy | -5883.12175768 | Eh |
| One Electron Energy | -10462.97452086 | Eh |
| Two Electron Energy | 4579.85276318 | Eh |
| Potential Energy | -3996.49151697 | Eh |
| Kinetic Energy | 1994.53890436 | Eh |
| Virial Ratio | 2.00371700 | |
| Dispersion correction | -0.037218637 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.99248 | 6.69378 | -2.29871 |
| y | -4.23776 | 4.72888 | 0.49112 |
| z | -21.29891 | 19.92762 | -1.37129 |
| μ [Debye] | 6.91709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95261261 | Eh |
| Final Single Point Energy | -2001.98983125 | |
| Nuclear Repulsion | 3881.16914507 | Eh |
| Dispersion correction | -0.037218637 | Eh |
Report data
This HTML file
