GENERAL INFO
| Title: | tolpyralate_CONF46_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376154 |
| 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 | 1.788914 |
| S1 | C25 | 1.786289 |
| S1 | O5 | 1.454735 |
| S1 | O4 | 1.455188 |
| O2 | C26 | 1.426633 |
| O2 | C16 | 1.353783 |
| O3 | C21 | 1.334603 |
| O3 | C27 | 1.411314 |
| O6 | C18 | 1.213906 |
| O7 | C27 | 1.419595 |
| O7 | C32 | 1.333198 |
| O8 | C31 | 1.402697 |
| O8 | C29 | 1.405125 |
| O9 | C33 | 1.422356 |
| O9 | C32 | 1.319142 |
| O10 | C32 | 1.197406 |
| N11 | C21 | 1.338634 |
| N11 | C23 | 1.449234 |
| N11 | N12 | 1.341688 |
| N12 | C24 | 1.309094 |
| C13 | C16 | 1.400641 |
| C13 | C22 | 1.501987 |
| C13 | C14 | 1.393051 |
| C14 | C19 | 1.392124 |
| C14 | C18 | 1.501804 |
| C15 | C20 | 1.388890 |
| C15 | C16 | 1.392805 |
| C17 | C21 | 1.389707 |
| C17 | C24 | 1.414196 |
| C17 | C18 | 1.451938 |
| C19 | C20 | 1.378806 |
| C19 | H34 | 1.081649 |
| C20 | H35 | 1.080888 |
| C22 | H38 | 1.089568 |
| C22 | H36 | 1.091324 |
| C22 | H37 | 1.087353 |
| C23 | H39 | 1.088617 |
| C23 | H40 | 1.088411 |
| C23 | C28 | 1.518441 |
| C24 | H41 | 1.080061 |
| C25 | H44 | 1.087332 |
| C25 | H42 | 1.089589 |
| C25 | H43 | 1.086500 |
| C26 | H45 | 1.094053 |
| C26 | C29 | 1.511712 |
| C26 | H46 | 1.090116 |
| C27 | C30 | 1.503263 |
| C27 | H47 | 1.090448 |
| C28 | H50 | 1.089105 |
| C28 | H49 | 1.089365 |
| C28 | H48 | 1.089714 |
| C29 | H51 | 1.093312 |
| C29 | H52 | 1.100528 |
| C30 | H55 | 1.088270 |
| C30 | H53 | 1.088620 |
| C30 | H54 | 1.089610 |
| C31 | H58 | 1.096591 |
| C31 | H56 | 1.089507 |
| C31 | H57 | 1.096099 |
| C33 | H61 | 1.089927 |
| C33 | H60 | 1.089948 |
| C33 | H59 | 1.086061 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95069964 | Eh |
| Nuclear Repulsion | 3971.04913767 | Eh |
| Electronic Energy | -5972.99983731 | Eh |
| One Electron Energy | -10643.60071778 | Eh |
| Two Electron Energy | 4670.60088047 | Eh |
| Potential Energy | -3996.48297056 | Eh |
| Kinetic Energy | 1994.53227092 | Eh |
| Virial Ratio | 2.00371938 | |
| Dispersion correction | -0.039468816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.38166 | 10.18739 | -2.19427 |
| y | -8.65568 | 8.77231 | 0.11663 |
| z | -8.63366 | 7.22334 | -1.41032 |
| μ [Debye] | 6.63668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95069964 | Eh |
| Final Single Point Energy | -2001.99016846 | |
| Nuclear Repulsion | 3971.04913767 | Eh |
| Dispersion correction | -0.039468816 | Eh |
Report data
This HTML file
