GENERAL INFO
| Title: | tolpyralate_CONF920_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376132 |
| 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 | 1.784018 |
| S1 | O5 | 1.454989 |
| S1 | C25 | 1.787162 |
| S1 | O4 | 1.454496 |
| O2 | C16 | 1.353445 |
| O2 | C26 | 1.430603 |
| O3 | C21 | 1.333181 |
| O3 | C27 | 1.414583 |
| O6 | C18 | 1.213610 |
| O7 | C32 | 1.333991 |
| O7 | C27 | 1.418270 |
| O8 | C29 | 1.399299 |
| O8 | C31 | 1.400685 |
| O9 | C32 | 1.318587 |
| O9 | C33 | 1.422701 |
| O10 | C32 | 1.197614 |
| N11 | C23 | 1.448724 |
| N11 | N12 | 1.341776 |
| N11 | C21 | 1.337997 |
| N12 | C24 | 1.307774 |
| C13 | C16 | 1.395920 |
| C13 | C22 | 1.501530 |
| C13 | C14 | 1.395877 |
| C14 | C19 | 1.388048 |
| C14 | C18 | 1.500363 |
| C15 | C16 | 1.394318 |
| C15 | C20 | 1.384616 |
| C17 | C21 | 1.391061 |
| C17 | C18 | 1.448187 |
| C17 | C24 | 1.413571 |
| C19 | H34 | 1.082439 |
| C19 | C20 | 1.382493 |
| C20 | H35 | 1.080995 |
| C22 | H38 | 1.089517 |
| C22 | H36 | 1.090966 |
| C22 | H37 | 1.087988 |
| C23 | C28 | 1.518028 |
| C23 | H40 | 1.089093 |
| C23 | H39 | 1.088500 |
| C24 | H41 | 1.079269 |
| C25 | H42 | 1.087493 |
| C25 | H43 | 1.085747 |
| C25 | H44 | 1.089801 |
| C26 | H45 | 1.094701 |
| C26 | C29 | 1.512150 |
| C26 | H46 | 1.092646 |
| C27 | C30 | 1.503727 |
| C27 | H47 | 1.089775 |
| C28 | H49 | 1.089604 |
| C28 | H48 | 1.089682 |
| C28 | H50 | 1.089165 |
| C29 | H52 | 1.093241 |
| C29 | H51 | 1.098813 |
| C30 | H55 | 1.089566 |
| C30 | H53 | 1.088289 |
| C30 | H54 | 1.088542 |
| C31 | H56 | 1.090323 |
| C31 | H57 | 1.094313 |
| C31 | H58 | 1.098325 |
| C33 | H59 | 1.090014 |
| C33 | H60 | 1.090137 |
| C33 | H61 | 1.086100 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95292040 | Eh |
| Nuclear Repulsion | 3852.13702426 | Eh |
| Electronic Energy | -5854.08994466 | Eh |
| One Electron Energy | -10405.10909098 | Eh |
| Two Electron Energy | 4551.01914632 | Eh |
| Potential Energy | -3996.50275252 | Eh |
| Kinetic Energy | 1994.54983212 | Eh |
| Virial Ratio | 2.00371166 | |
| Dispersion correction | -0.036273229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.24668 | 5.60941 | -2.63727 |
| y | -4.04969 | 3.10586 | -0.94383 |
| z | -14.93823 | 13.83573 | -1.10251 |
| μ [Debye] | 7.65141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9529204 | Eh |
| Final Single Point Energy | -2001.98919363 | |
| Nuclear Repulsion | 3852.13702426 | Eh |
| Dispersion correction | -0.036273229 | Eh |
Report data
This HTML file
