GENERAL INFO
| Title: | tolpyralate_CONF392_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376158 |
| 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 | 1.785658 |
| S1 | O5 | 1.455298 |
| S1 | O4 | 1.454804 |
| S1 | C15 | 1.783454 |
| O2 | C26 | 1.425397 |
| O2 | C16 | 1.353918 |
| O3 | C21 | 1.338042 |
| O3 | C27 | 1.429878 |
| O6 | C18 | 1.210593 |
| O7 | C27 | 1.400863 |
| O7 | C32 | 1.340829 |
| O8 | C31 | 1.397260 |
| O8 | C29 | 1.398030 |
| O9 | C32 | 1.313876 |
| O9 | C33 | 1.424032 |
| O10 | C32 | 1.197223 |
| N11 | C21 | 1.341820 |
| N11 | N12 | 1.336973 |
| N11 | C23 | 1.446985 |
| N12 | C24 | 1.308869 |
| C13 | C16 | 1.398171 |
| C13 | C14 | 1.396300 |
| C13 | C22 | 1.502779 |
| C14 | C19 | 1.389813 |
| C14 | C18 | 1.498925 |
| C15 | C16 | 1.393063 |
| C15 | C20 | 1.386620 |
| C17 | C24 | 1.411184 |
| C17 | C21 | 1.387211 |
| C17 | C18 | 1.459732 |
| C19 | C20 | 1.380154 |
| C19 | H34 | 1.080976 |
| C20 | H35 | 1.080992 |
| C22 | H38 | 1.090961 |
| C22 | H37 | 1.088076 |
| C22 | H36 | 1.087887 |
| C23 | H40 | 1.088551 |
| C23 | C28 | 1.517952 |
| C23 | H39 | 1.090229 |
| C24 | H41 | 1.078583 |
| C25 | H43 | 1.087381 |
| C25 | H44 | 1.086052 |
| C25 | H42 | 1.089583 |
| C26 | H46 | 1.092368 |
| C26 | H45 | 1.094791 |
| C26 | C29 | 1.504429 |
| C27 | H47 | 1.094659 |
| C27 | C30 | 1.504117 |
| C28 | H49 | 1.089635 |
| C28 | H50 | 1.089540 |
| C28 | H48 | 1.088008 |
| C29 | H52 | 1.101260 |
| C29 | H51 | 1.100305 |
| C30 | H54 | 1.088623 |
| C30 | H53 | 1.088916 |
| C30 | H55 | 1.089590 |
| C31 | H58 | 1.097695 |
| C31 | H57 | 1.089154 |
| C31 | H56 | 1.098259 |
| C33 | H59 | 1.089492 |
| C33 | H60 | 1.085378 |
| C33 | H61 | 1.089555 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94838606 | Eh |
| Nuclear Repulsion | 4096.10817280 | Eh |
| Electronic Energy | -6098.05655887 | Eh |
| One Electron Energy | -10893.20076603 | Eh |
| Two Electron Energy | 4795.14420717 | Eh |
| Potential Energy | -3996.50664317 | Eh |
| Kinetic Energy | 1994.55825711 | Eh |
| Virial Ratio | 2.00370515 | |
| Dispersion correction | -0.041600272 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.23308 | -1.56027 | -0.32719 |
| y | -25.77212 | 24.32569 | -1.44643 |
| z | -5.79644 | 5.21347 | -0.58298 |
| μ [Debye] | 4.05022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94838606 | Eh |
| Final Single Point Energy | -2001.98998634 | |
| Nuclear Repulsion | 4096.1081728 | Eh |
| Dispersion correction | -0.041600272 | Eh |
Report data
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