GENERAL INFO
| Title: | tolpyralate_CONF997_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376126 |
| 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 | 1.788413 |
| S1 | O5 | 1.455165 |
| S1 | C25 | 1.786826 |
| S1 | O4 | 1.454219 |
| O2 | C16 | 1.354524 |
| O2 | C26 | 1.427204 |
| O3 | C21 | 1.333869 |
| O3 | C27 | 1.413476 |
| O6 | C18 | 1.213948 |
| O7 | C27 | 1.417772 |
| O7 | C32 | 1.334688 |
| O8 | C31 | 1.397318 |
| O8 | C29 | 1.398428 |
| O9 | C32 | 1.318411 |
| O9 | C33 | 1.422438 |
| O10 | C32 | 1.197478 |
| N11 | N12 | 1.341160 |
| N11 | C23 | 1.447881 |
| N11 | C21 | 1.338545 |
| N12 | C24 | 1.308347 |
| C13 | C16 | 1.398160 |
| C13 | C14 | 1.398736 |
| C13 | C22 | 1.502970 |
| C14 | C19 | 1.389752 |
| C14 | C18 | 1.499787 |
| C15 | C20 | 1.384459 |
| C15 | C16 | 1.395901 |
| C17 | C21 | 1.390306 |
| C17 | C18 | 1.452342 |
| C17 | C24 | 1.413991 |
| C19 | H34 | 1.082711 |
| C19 | C20 | 1.382413 |
| C20 | H35 | 1.080817 |
| C22 | H36 | 1.091377 |
| C22 | H37 | 1.085436 |
| C22 | H38 | 1.087917 |
| C23 | H39 | 1.088788 |
| C23 | H40 | 1.088386 |
| C23 | C28 | 1.519303 |
| C24 | H41 | 1.079137 |
| C25 | H44 | 1.087372 |
| C25 | H42 | 1.086025 |
| C25 | H43 | 1.089489 |
| C26 | H46 | 1.091893 |
| C26 | H45 | 1.095370 |
| C26 | C29 | 1.504714 |
| C27 | H47 | 1.089570 |
| C27 | C30 | 1.504166 |
| C28 | H48 | 1.089011 |
| C28 | H50 | 1.089644 |
| C28 | H49 | 1.089672 |
| C29 | H51 | 1.100076 |
| C29 | H52 | 1.100758 |
| C30 | H55 | 1.088462 |
| C30 | H53 | 1.088532 |
| C30 | H54 | 1.089543 |
| C31 | H58 | 1.089063 |
| C31 | H56 | 1.097558 |
| C31 | H57 | 1.097969 |
| C33 | H61 | 1.085959 |
| C33 | H60 | 1.089917 |
| C33 | H59 | 1.090068 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95544111 | Eh |
| Nuclear Repulsion | 3824.68241395 | Eh |
| Electronic Energy | -5826.63785506 | Eh |
| One Electron Energy | -10350.95168994 | Eh |
| Two Electron Energy | 4524.31383487 | Eh |
| Potential Energy | -3996.48508949 | Eh |
| Kinetic Energy | 1994.52964838 | Eh |
| Virial Ratio | 2.00372308 | |
| Dispersion correction | -0.034247273 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.45234 | -1.01400 | -1.46633 |
| y | -8.28117 | 8.55453 | 0.27336 |
| z | 16.96386 | -15.93819 | 1.02567 |
| μ [Debye] | 4.60119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95544111 | Eh |
| Final Single Point Energy | -2001.98968838 | |
| Nuclear Repulsion | 3824.68241395 | Eh |
| Dispersion correction | -0.034247273 | Eh |
Report data
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