GENERAL INFO
| Title: | Cartap-hydrochloride_CONF62_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343273 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C7H15N3O2S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C9 | 1.804723 |
| S1 | C13 | 1.787795 |
| S2 | C10 | 1.813156 |
| S2 | C14 | 1.792751 |
| O3 | C13 | 1.205408 |
| O4 | C14 | 1.203650 |
| N5 | C8 | 1.438563 |
| N5 | C12 | 1.441853 |
| N5 | C11 | 1.440213 |
| N6 | H26 | 1.003564 |
| N6 | H27 | 1.004667 |
| N6 | C13 | 1.351467 |
| N7 | H28 | 1.003473 |
| N7 | H29 | 1.004761 |
| N7 | C14 | 1.350359 |
| C8 | C10 | 1.539969 |
| C8 | C9 | 1.526191 |
| C8 | H15 | 1.095604 |
| C9 | H16 | 1.090126 |
| C9 | H17 | 1.091208 |
| C10 | H19 | 1.091009 |
| C10 | H18 | 1.091036 |
| C11 | H20 | 1.091432 |
| C11 | H21 | 1.099183 |
| C11 | H22 | 1.092148 |
| C12 | H23 | 1.096759 |
| C12 | H24 | 1.088717 |
| C12 | H25 | 1.092828 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1386.99003690 | Eh |
| Nuclear Repulsion | 1196.28472490 | Eh |
| Electronic Energy | -2583.27476180 | Eh |
| One Electron Energy | -4283.53692586 | Eh |
| Two Electron Energy | 1700.26216407 | Eh |
| Potential Energy | -2770.15717374 | Eh |
| Kinetic Energy | 1383.16713684 | Eh |
| Virial Ratio | 2.00276387 | |
| Dispersion correction | -0.013862573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.76593 | 7.79520 | 0.02928 |
| y | 3.52964 | -3.76226 | -0.23262 |
| z | 1.60324 | -0.68016 | 0.92308 |
| μ [Debye] | 2.42078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1386.9900369 | Eh |
| Final Single Point Energy | -1387.00389947 | |
| Nuclear Repulsion | 1196.2847249 | Eh |
| Dispersion correction | -0.013862573 | Eh |
Report data
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