GENERAL INFO
| Title: | tolpyralate_CONF880_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376136 |
| 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 | 1.454922 |
| S1 | O5 | 1.454369 |
| S1 | C15 | 1.786519 |
| S1 | C25 | 1.786860 |
| O2 | C16 | 1.354063 |
| O2 | C26 | 1.428809 |
| O3 | C21 | 1.333607 |
| O3 | C27 | 1.414724 |
| O6 | C18 | 1.212669 |
| O7 | C32 | 1.334643 |
| O7 | C27 | 1.418042 |
| O8 | C29 | 1.398798 |
| O8 | C31 | 1.401601 |
| O9 | C33 | 1.422303 |
| O9 | C32 | 1.318767 |
| O10 | C32 | 1.197149 |
| N11 | C21 | 1.339107 |
| N11 | C23 | 1.448954 |
| N11 | N12 | 1.341667 |
| N12 | C24 | 1.308160 |
| C13 | C16 | 1.396890 |
| C13 | C14 | 1.395868 |
| C13 | C22 | 1.502212 |
| C14 | C19 | 1.386701 |
| C14 | C18 | 1.502974 |
| C15 | C16 | 1.394769 |
| C15 | C20 | 1.384816 |
| C17 | C21 | 1.389599 |
| C17 | C18 | 1.448309 |
| C17 | C24 | 1.412834 |
| C19 | H34 | 1.082123 |
| C19 | C20 | 1.382473 |
| C20 | H35 | 1.080912 |
| C22 | H38 | 1.088579 |
| C22 | H36 | 1.087464 |
| C22 | H37 | 1.091572 |
| C23 | H39 | 1.087781 |
| C23 | C28 | 1.518533 |
| C23 | H40 | 1.089325 |
| C24 | H41 | 1.079598 |
| C25 | H44 | 1.087483 |
| C25 | H42 | 1.089537 |
| C25 | H43 | 1.085953 |
| C26 | H45 | 1.092794 |
| C26 | H46 | 1.095101 |
| C26 | C29 | 1.511486 |
| C27 | C30 | 1.503367 |
| C27 | H47 | 1.090512 |
| C28 | H49 | 1.089625 |
| C28 | H48 | 1.089529 |
| C28 | H50 | 1.088648 |
| C29 | H52 | 1.099493 |
| C29 | H51 | 1.093143 |
| C30 | H54 | 1.089566 |
| C30 | H55 | 1.088355 |
| C30 | H53 | 1.088543 |
| C31 | H56 | 1.090110 |
| C31 | H57 | 1.097560 |
| C31 | H58 | 1.093957 |
| C33 | H59 | 1.090035 |
| C33 | H61 | 1.086096 |
| C33 | H60 | 1.089846 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95188565 | Eh |
| Nuclear Repulsion | 3878.18276535 | Eh |
| Electronic Energy | -5880.13465101 | Eh |
| One Electron Energy | -10457.16673475 | Eh |
| Two Electron Energy | 4577.03208374 | Eh |
| Potential Energy | -3996.49754620 | Eh |
| Kinetic Energy | 1994.54566055 | Eh |
| Virial Ratio | 2.00371324 | |
| Dispersion correction | -0.036791924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.76082 | 5.60129 | -2.15954 |
| y | 0.35838 | 0.22493 | 0.58331 |
| z | -15.43947 | 14.42150 | -1.01797 |
| μ [Debye] | 6.24689 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95188565 | Eh |
| Final Single Point Energy | -2001.98867758 | |
| Nuclear Repulsion | 3878.18276535 | Eh |
| Dispersion correction | -0.036791924 | Eh |
Report data
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