GENERAL INFO
| Title: | tolpyralate_CONF204_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376166 |
| 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 | 1.786512 |
| S1 | C15 | 1.786141 |
| S1 | O4 | 1.455420 |
| S1 | O5 | 1.455612 |
| O2 | C16 | 1.352140 |
| O2 | C26 | 1.435126 |
| O3 | C21 | 1.334031 |
| O3 | C27 | 1.412886 |
| O6 | C18 | 1.214250 |
| O7 | C27 | 1.418167 |
| O7 | C32 | 1.333799 |
| O8 | C29 | 1.400670 |
| O8 | C31 | 1.401146 |
| O9 | C32 | 1.319645 |
| O9 | C33 | 1.422929 |
| O10 | C32 | 1.196951 |
| N11 | C23 | 1.449541 |
| N11 | C21 | 1.338869 |
| N11 | N12 | 1.341030 |
| N12 | C24 | 1.308220 |
| C13 | C14 | 1.394214 |
| C13 | C16 | 1.398400 |
| C13 | C22 | 1.499227 |
| C14 | C19 | 1.391593 |
| C14 | C18 | 1.498982 |
| C15 | C16 | 1.394385 |
| C15 | C20 | 1.387102 |
| C17 | C21 | 1.390451 |
| C17 | C18 | 1.451168 |
| C17 | C24 | 1.412931 |
| C19 | H34 | 1.082914 |
| C19 | C20 | 1.381053 |
| C20 | H35 | 1.080862 |
| C22 | H37 | 1.088187 |
| C22 | H36 | 1.089195 |
| C22 | H38 | 1.088520 |
| C23 | H40 | 1.087752 |
| C23 | H39 | 1.090331 |
| C23 | C28 | 1.517774 |
| C24 | H41 | 1.079131 |
| C25 | H43 | 1.089672 |
| C25 | H44 | 1.085701 |
| C25 | H42 | 1.087354 |
| C26 | C29 | 1.511170 |
| C26 | H45 | 1.094094 |
| C26 | H46 | 1.090130 |
| C27 | H47 | 1.090071 |
| C27 | C30 | 1.503845 |
| C28 | H49 | 1.088414 |
| C28 | H50 | 1.088891 |
| C28 | H48 | 1.089606 |
| C29 | H52 | 1.100000 |
| C29 | H51 | 1.095622 |
| C30 | H54 | 1.088291 |
| C30 | H55 | 1.088599 |
| C30 | H53 | 1.089502 |
| C31 | H58 | 1.097035 |
| C31 | H57 | 1.088790 |
| C31 | H56 | 1.096915 |
| C33 | H60 | 1.085864 |
| C33 | H59 | 1.089734 |
| C33 | H61 | 1.089849 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95008195 | Eh |
| Nuclear Repulsion | 3954.36190388 | Eh |
| Electronic Energy | -5956.31198584 | Eh |
| One Electron Energy | -10610.25782533 | Eh |
| Two Electron Energy | 4653.94583949 | Eh |
| Potential Energy | -3996.49009454 | Eh |
| Kinetic Energy | 1994.54001259 | Eh |
| Virial Ratio | 2.00371518 | |
| Dispersion correction | -0.039476942 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.18023 | 7.08213 | -2.09810 |
| y | 2.44241 | -2.79517 | -0.35276 |
| z | 5.40810 | -5.18565 | 0.22245 |
| μ [Debye] | 5.43727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95008195 | Eh |
| Final Single Point Energy | -2001.9895589 | |
| Nuclear Repulsion | 3954.36190388 | Eh |
| Dispersion correction | -0.039476942 | Eh |
Report data
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