GENERAL INFO
| Title: | tolpyralate_CONF1113_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376186 |
| 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 | 1.786778 |
| S1 | C25 | 1.786702 |
| S1 | O4 | 1.455140 |
| S1 | O5 | 1.454421 |
| O2 | C16 | 1.353564 |
| O2 | C26 | 1.425076 |
| O3 | C27 | 1.410544 |
| O3 | C21 | 1.332811 |
| O6 | C18 | 1.214359 |
| O7 | C27 | 1.420027 |
| O7 | C32 | 1.331717 |
| O8 | C29 | 1.398033 |
| O8 | C31 | 1.396995 |
| O9 | C32 | 1.320059 |
| O9 | C33 | 1.422755 |
| O10 | C32 | 1.197520 |
| N11 | C21 | 1.338736 |
| N11 | N12 | 1.341805 |
| N11 | C23 | 1.449344 |
| N12 | C24 | 1.307546 |
| C13 | C16 | 1.400245 |
| C13 | C14 | 1.397226 |
| C13 | C22 | 1.503087 |
| C14 | C19 | 1.390656 |
| C14 | C18 | 1.501427 |
| C15 | C16 | 1.392357 |
| C15 | C20 | 1.385932 |
| C17 | C24 | 1.413189 |
| C17 | C21 | 1.391708 |
| C17 | C18 | 1.451258 |
| C19 | C20 | 1.380343 |
| C19 | H34 | 1.081590 |
| C20 | H35 | 1.080821 |
| C22 | H38 | 1.091638 |
| C22 | H37 | 1.087983 |
| C22 | H36 | 1.087595 |
| C23 | H40 | 1.088054 |
| C23 | H39 | 1.090066 |
| C23 | C28 | 1.518212 |
| C24 | H41 | 1.079565 |
| C25 | H43 | 1.085878 |
| C25 | H44 | 1.087220 |
| C25 | H42 | 1.089609 |
| C26 | C29 | 1.504086 |
| C26 | H45 | 1.092241 |
| C26 | H46 | 1.094994 |
| C27 | C30 | 1.503873 |
| C27 | H47 | 1.089446 |
| C28 | H48 | 1.089191 |
| C28 | H49 | 1.089244 |
| C28 | H50 | 1.089726 |
| C29 | H52 | 1.100323 |
| C29 | H51 | 1.101084 |
| C30 | H53 | 1.088541 |
| C30 | H55 | 1.089763 |
| C30 | H54 | 1.088635 |
| C31 | H56 | 1.098222 |
| C31 | H58 | 1.089201 |
| C31 | H57 | 1.097640 |
| C33 | H60 | 1.089972 |
| C33 | H59 | 1.086046 |
| C33 | H61 | 1.089818 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95511520 | Eh |
| Nuclear Repulsion | 3870.77457537 | Eh |
| Electronic Energy | -5872.72969056 | Eh |
| One Electron Energy | -10442.76514672 | Eh |
| Two Electron Energy | 4570.03545616 | Eh |
| Potential Energy | -3996.48220534 | Eh |
| Kinetic Energy | 1994.52709014 | Eh |
| Virial Ratio | 2.00372420 | |
| Dispersion correction | -0.035622996 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.85451 | 8.70502 | -2.14950 |
| y | -8.85527 | 8.67464 | -0.18063 |
| z | -24.55132 | 22.51286 | -2.03846 |
| μ [Debye] | 7.54375 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9551152 | Eh |
| Final Single Point Energy | -2001.99073819 | |
| Nuclear Repulsion | 3870.77457537 | Eh |
| Dispersion correction | -0.035622996 | Eh |
Report data
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