GENERAL INFO
| Title: | tolpyralate_CONF1017_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376196 |
| 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 | 1.454930 |
| S1 | C25 | 1.786967 |
| S1 | C15 | 1.785845 |
| S1 | O4 | 1.454612 |
| O2 | C16 | 1.354145 |
| O2 | C26 | 1.427570 |
| O3 | C21 | 1.333937 |
| O3 | C27 | 1.414497 |
| O6 | C18 | 1.213147 |
| O7 | C27 | 1.417725 |
| O7 | C32 | 1.334326 |
| O8 | C31 | 1.399575 |
| O8 | C29 | 1.401634 |
| O9 | C32 | 1.319261 |
| O9 | C33 | 1.422952 |
| O10 | C32 | 1.197204 |
| N11 | C23 | 1.449367 |
| N11 | C21 | 1.339146 |
| N11 | N12 | 1.340644 |
| N12 | C24 | 1.307917 |
| C13 | C16 | 1.398157 |
| C13 | C14 | 1.397611 |
| C13 | C22 | 1.502524 |
| C14 | C19 | 1.389682 |
| C14 | C18 | 1.500589 |
| C15 | C20 | 1.384687 |
| C15 | C16 | 1.394693 |
| C17 | C18 | 1.452740 |
| C17 | C21 | 1.391346 |
| C17 | C24 | 1.413826 |
| C19 | H34 | 1.082610 |
| C19 | C20 | 1.381925 |
| C20 | H35 | 1.080903 |
| C22 | H36 | 1.092605 |
| C22 | H37 | 1.086570 |
| C22 | H38 | 1.087172 |
| C23 | H40 | 1.087685 |
| C23 | H39 | 1.090059 |
| C23 | C28 | 1.518424 |
| C24 | H41 | 1.079206 |
| C25 | H43 | 1.089458 |
| C25 | H44 | 1.087453 |
| C25 | H42 | 1.085719 |
| C26 | H46 | 1.092064 |
| C26 | H45 | 1.096017 |
| C26 | C29 | 1.512496 |
| C27 | H47 | 1.089560 |
| C27 | C30 | 1.503696 |
| C28 | H49 | 1.088696 |
| C28 | H50 | 1.089183 |
| C28 | H48 | 1.089558 |
| C29 | H51 | 1.092633 |
| C29 | H52 | 1.099763 |
| C30 | H54 | 1.088443 |
| C30 | H55 | 1.088486 |
| C30 | H53 | 1.089581 |
| C31 | H58 | 1.089188 |
| C31 | H56 | 1.097815 |
| C31 | H57 | 1.097441 |
| C33 | H60 | 1.085950 |
| C33 | H59 | 1.089826 |
| C33 | H61 | 1.089969 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95281816 | Eh |
| Nuclear Repulsion | 3864.20603419 | Eh |
| Electronic Energy | -5866.15885235 | Eh |
| One Electron Energy | -10429.57627237 | Eh |
| Two Electron Energy | 4563.41742001 | Eh |
| Potential Energy | -3996.48567011 | Eh |
| Kinetic Energy | 1994.53285195 | Eh |
| Virial Ratio | 2.00372015 | |
| Dispersion correction | -0.036131976 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.75197 | 2.84116 | -1.91081 |
| y | -9.14779 | 9.07765 | -0.07014 |
| z | 10.65175 | -9.91195 | 0.73980 |
| μ [Debye] | 5.21127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95281816 | Eh |
| Final Single Point Energy | -2001.98895013 | |
| Nuclear Repulsion | 3864.20603419 | Eh |
| Dispersion correction | -0.036131976 | Eh |
Report data
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