GENERAL INFO
| Title: | tolpyralate_CONF861_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376138 |
| 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 | 1.454126 |
| S1 | C15 | 1.787121 |
| S1 | O4 | 1.455164 |
| S1 | C25 | 1.786207 |
| O2 | C26 | 1.430320 |
| O2 | C16 | 1.355207 |
| O3 | C21 | 1.333858 |
| O3 | C27 | 1.415371 |
| O6 | C18 | 1.213223 |
| O7 | C27 | 1.417771 |
| O7 | C32 | 1.335203 |
| O8 | C31 | 1.402316 |
| O8 | C29 | 1.399896 |
| O9 | C32 | 1.318584 |
| O9 | C33 | 1.423181 |
| O10 | C32 | 1.196950 |
| N11 | C23 | 1.449219 |
| N11 | N12 | 1.341202 |
| N11 | C21 | 1.338373 |
| N12 | C24 | 1.308241 |
| C13 | C14 | 1.397741 |
| C13 | C22 | 1.502780 |
| C13 | C16 | 1.397162 |
| C14 | C19 | 1.387966 |
| C14 | C18 | 1.501193 |
| C15 | C20 | 1.384451 |
| C15 | C16 | 1.395503 |
| C17 | C18 | 1.450580 |
| C17 | C21 | 1.391058 |
| C17 | C24 | 1.414225 |
| C19 | H34 | 1.082597 |
| C19 | C20 | 1.382467 |
| C20 | H35 | 1.080801 |
| C22 | H36 | 1.090922 |
| C22 | H37 | 1.089716 |
| C22 | H38 | 1.086191 |
| C23 | C28 | 1.518515 |
| C23 | H39 | 1.088516 |
| C23 | H40 | 1.088633 |
| C24 | H41 | 1.079194 |
| C25 | H42 | 1.085983 |
| C25 | H44 | 1.089565 |
| C25 | H43 | 1.087383 |
| C26 | H45 | 1.092520 |
| C26 | H46 | 1.095145 |
| C26 | C29 | 1.509809 |
| C27 | H47 | 1.089988 |
| C27 | C30 | 1.503988 |
| C28 | H49 | 1.089788 |
| C28 | H48 | 1.089711 |
| C28 | H50 | 1.089353 |
| C29 | H52 | 1.099316 |
| C29 | H51 | 1.093772 |
| C30 | H54 | 1.089624 |
| C30 | H53 | 1.088612 |
| C30 | H55 | 1.088390 |
| C31 | H57 | 1.097670 |
| C31 | H56 | 1.090052 |
| C31 | H58 | 1.093745 |
| C33 | H61 | 1.089952 |
| C33 | H59 | 1.089945 |
| C33 | H60 | 1.086020 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95283599 | Eh |
| Nuclear Repulsion | 3869.69995345 | Eh |
| Electronic Energy | -5871.65278944 | Eh |
| One Electron Energy | -10440.41805993 | Eh |
| Two Electron Energy | 4568.76527049 | Eh |
| Potential Energy | -3996.48668907 | Eh |
| Kinetic Energy | 1994.53385308 | Eh |
| Virial Ratio | 2.00371966 | |
| Dispersion correction | -0.036122335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.00904 | 4.99987 | -2.00917 |
| y | 5.15389 | -4.40419 | 0.74970 |
| z | -13.31840 | 12.59657 | -0.72182 |
| μ [Debye] | 5.75135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95283599 | Eh |
| Final Single Point Energy | -2001.98895832 | |
| Nuclear Repulsion | 3869.69995345 | Eh |
| Dispersion correction | -0.036122335 | Eh |
Report data
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