GENERAL INFO
| Title: | tolpyralate_CONF1087_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376189 |
| 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 | 1.454355 |
| S1 | C15 | 1.786722 |
| S1 | O4 | 1.455159 |
| S1 | C25 | 1.786757 |
| O2 | C16 | 1.352622 |
| O2 | C26 | 1.425485 |
| O3 | C27 | 1.413378 |
| O3 | C21 | 1.331985 |
| O6 | C18 | 1.214274 |
| O7 | C27 | 1.418139 |
| O7 | C32 | 1.332425 |
| O8 | C29 | 1.400536 |
| O8 | C31 | 1.399011 |
| O9 | C32 | 1.318461 |
| O9 | C33 | 1.422098 |
| O10 | C32 | 1.198541 |
| N11 | C21 | 1.337753 |
| N11 | C23 | 1.447961 |
| N11 | N12 | 1.342893 |
| N12 | C24 | 1.306999 |
| C13 | C16 | 1.398931 |
| C13 | C22 | 1.503618 |
| C13 | C14 | 1.396688 |
| C14 | C19 | 1.388433 |
| C14 | C18 | 1.500816 |
| C15 | C16 | 1.393731 |
| C15 | C20 | 1.385635 |
| C17 | C21 | 1.389752 |
| C17 | C24 | 1.414120 |
| C17 | C18 | 1.449052 |
| C19 | C20 | 1.381315 |
| C19 | H34 | 1.081662 |
| C20 | H35 | 1.080849 |
| C22 | H37 | 1.088604 |
| C22 | H38 | 1.091777 |
| C22 | H36 | 1.088286 |
| C23 | H40 | 1.088765 |
| C23 | H39 | 1.088980 |
| C23 | C28 | 1.518688 |
| C24 | H41 | 1.079682 |
| C25 | H44 | 1.086125 |
| C25 | H42 | 1.087375 |
| C25 | H43 | 1.089521 |
| C26 | C29 | 1.512564 |
| C26 | H46 | 1.095737 |
| C26 | H45 | 1.092620 |
| C27 | C30 | 1.502992 |
| C27 | H47 | 1.089926 |
| C28 | H48 | 1.089053 |
| C28 | H50 | 1.089492 |
| C28 | H49 | 1.089665 |
| C29 | H52 | 1.092500 |
| C29 | H51 | 1.100067 |
| C30 | H54 | 1.088023 |
| C30 | H53 | 1.089665 |
| C30 | H55 | 1.088628 |
| C31 | H56 | 1.097842 |
| C31 | H57 | 1.089192 |
| C31 | H58 | 1.096971 |
| C33 | H60 | 1.090014 |
| C33 | H61 | 1.086201 |
| C33 | H59 | 1.090375 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95248728 | Eh |
| Nuclear Repulsion | 3882.59566340 | Eh |
| Electronic Energy | -5884.54815068 | Eh |
| One Electron Energy | -10466.04352528 | Eh |
| Two Electron Energy | 4581.49537459 | Eh |
| Potential Energy | -3996.48795128 | Eh |
| Kinetic Energy | 1994.53546401 | Eh |
| Virial Ratio | 2.00371867 | |
| Dispersion correction | -0.036438773 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.27888 | 10.80520 | -2.47369 |
| y | -8.18414 | 8.02549 | -0.15865 |
| z | -17.56821 | 15.95565 | -1.61256 |
| μ [Debye] | 7.51644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95248728 | Eh |
| Final Single Point Energy | -2001.98892605 | |
| Nuclear Repulsion | 3882.5956634 | Eh |
| Dispersion correction | -0.036438773 | Eh |
Report data
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