GENERAL INFO
| Title: | tolpyralate_CONF740_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376142 |
| 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 | C25 | 1.784759 |
| S1 | O5 | 1.456798 |
| S1 | O4 | 1.454719 |
| S1 | C15 | 1.782321 |
| O2 | C16 | 1.353800 |
| O2 | C26 | 1.426469 |
| O3 | C21 | 1.341108 |
| O3 | C27 | 1.419935 |
| O6 | C18 | 1.209114 |
| O7 | C32 | 1.338167 |
| O7 | C27 | 1.412563 |
| O8 | C29 | 1.396820 |
| O8 | C31 | 1.397813 |
| O9 | C32 | 1.318080 |
| O9 | C33 | 1.423683 |
| O10 | C32 | 1.196049 |
| N11 | C21 | 1.343349 |
| N11 | N12 | 1.338396 |
| N11 | C23 | 1.449677 |
| N12 | C24 | 1.308006 |
| C13 | C14 | 1.396240 |
| C13 | C16 | 1.397303 |
| C13 | C22 | 1.502210 |
| C14 | C19 | 1.389593 |
| C14 | C18 | 1.498262 |
| C15 | C16 | 1.394897 |
| C15 | C20 | 1.386137 |
| C17 | C24 | 1.411472 |
| C17 | C21 | 1.390108 |
| C17 | C18 | 1.458593 |
| C19 | C20 | 1.381898 |
| C19 | H34 | 1.081407 |
| C20 | H35 | 1.080987 |
| C22 | H38 | 1.087866 |
| C22 | H37 | 1.088602 |
| C22 | H36 | 1.090828 |
| C23 | H39 | 1.090952 |
| C23 | H40 | 1.087563 |
| C23 | C28 | 1.517125 |
| C24 | H41 | 1.078463 |
| C25 | H43 | 1.089550 |
| C25 | H42 | 1.087381 |
| C25 | H44 | 1.085633 |
| C26 | H45 | 1.092288 |
| C26 | H46 | 1.094359 |
| C26 | C29 | 1.505112 |
| C27 | C30 | 1.504157 |
| C27 | H47 | 1.089695 |
| C28 | H48 | 1.088075 |
| C28 | H49 | 1.089758 |
| C28 | H50 | 1.088311 |
| C29 | H51 | 1.101172 |
| C29 | H52 | 1.100476 |
| C30 | H53 | 1.088555 |
| C30 | H54 | 1.089677 |
| C30 | H55 | 1.088447 |
| C31 | H58 | 1.097526 |
| C31 | H56 | 1.089019 |
| C31 | H57 | 1.097901 |
| C33 | H61 | 1.089739 |
| C33 | H60 | 1.085914 |
| C33 | H59 | 1.089676 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95066597 | Eh |
| Nuclear Repulsion | 4077.79356891 | Eh |
| Electronic Energy | -6079.74423488 | Eh |
| One Electron Energy | -10856.30086468 | Eh |
| Two Electron Energy | 4776.55662980 | Eh |
| Potential Energy | -3996.50176870 | Eh |
| Kinetic Energy | 1994.55110273 | Eh |
| Virial Ratio | 2.00370989 | |
| Dispersion correction | -0.041431603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56853 | -0.67821 | -0.10968 |
| y | -21.83284 | 20.31365 | -1.51920 |
| z | 6.85074 | -5.98391 | 0.86683 |
| μ [Debye] | 4.45460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95066597 | Eh |
| Final Single Point Energy | -2001.99209757 | |
| Nuclear Repulsion | 4077.79356891 | Eh |
| Dispersion correction | -0.041431603 | Eh |
Report data
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