GENERAL INFO
| Title: | tolpyralate_CONF1111_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376188 |
| 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 | 1.786789 |
| S1 | C25 | 1.786731 |
| S1 | O4 | 1.455143 |
| S1 | O5 | 1.454358 |
| O2 | C16 | 1.353500 |
| O2 | C26 | 1.425035 |
| O3 | C27 | 1.410591 |
| O3 | C21 | 1.332706 |
| O6 | C18 | 1.214254 |
| O7 | C27 | 1.419933 |
| O7 | C32 | 1.331704 |
| O8 | C29 | 1.398047 |
| O8 | C31 | 1.397036 |
| O9 | C32 | 1.320192 |
| O9 | C33 | 1.422748 |
| O10 | C32 | 1.197349 |
| N11 | C21 | 1.338693 |
| N11 | N12 | 1.341819 |
| N11 | C23 | 1.449317 |
| N12 | C24 | 1.307575 |
| C13 | C16 | 1.400246 |
| C13 | C14 | 1.397213 |
| C13 | C22 | 1.503132 |
| C14 | C19 | 1.390675 |
| C14 | C18 | 1.501381 |
| C15 | C16 | 1.392369 |
| C15 | C20 | 1.386005 |
| C17 | C24 | 1.413118 |
| C17 | C21 | 1.391496 |
| C17 | C18 | 1.451258 |
| C19 | C20 | 1.380348 |
| C19 | H34 | 1.081594 |
| C20 | H35 | 1.080858 |
| C22 | H38 | 1.091621 |
| C22 | H37 | 1.087978 |
| C22 | H36 | 1.087578 |
| C23 | H40 | 1.087658 |
| C23 | H39 | 1.089780 |
| C23 | C28 | 1.518019 |
| C24 | H41 | 1.079548 |
| C25 | H44 | 1.085851 |
| C25 | H42 | 1.087169 |
| C25 | H43 | 1.089593 |
| C26 | C29 | 1.504064 |
| C26 | H45 | 1.092218 |
| C26 | H46 | 1.094971 |
| C27 | C30 | 1.503781 |
| C27 | H47 | 1.089401 |
| C28 | H50 | 1.088894 |
| C28 | H48 | 1.089084 |
| C28 | H49 | 1.089700 |
| C29 | H52 | 1.100295 |
| C29 | H51 | 1.101090 |
| C30 | H53 | 1.088420 |
| C30 | H55 | 1.089700 |
| C30 | H54 | 1.088631 |
| C31 | H56 | 1.098218 |
| C31 | H58 | 1.089179 |
| C31 | H57 | 1.097625 |
| C33 | H60 | 1.089817 |
| C33 | H59 | 1.085957 |
| C33 | H61 | 1.089680 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95508994 | Eh |
| Nuclear Repulsion | 3869.35722351 | Eh |
| Electronic Energy | -5871.31231345 | Eh |
| One Electron Energy | -10439.92674336 | Eh |
| Two Electron Energy | 4568.61442991 | Eh |
| Potential Energy | -3996.48682014 | Eh |
| Kinetic Energy | 1994.53173020 | Eh |
| Virial Ratio | 2.00372186 | |
| Dispersion correction | -0.035604395 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.78367 | 8.63847 | -2.14520 |
| y | -8.77263 | 8.59979 | -0.17284 |
| z | -24.57910 | 22.54032 | -2.03878 |
| μ [Debye] | 7.53522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95508994 | Eh |
| Final Single Point Energy | -2001.99069433 | |
| Nuclear Repulsion | 3869.35722351 | Eh |
| Dispersion correction | -0.035604395 | Eh |
Report data
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