GENERAL INFO
| Title: | Cartap-hydrochloride_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343282 |
| 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 | C13 | 1.798433 |
| S1 | C9 | 1.810935 |
| S2 | C10 | 1.809086 |
| S2 | C14 | 1.791177 |
| O3 | C13 | 1.202154 |
| O4 | C14 | 1.205489 |
| N5 | C11 | 1.437832 |
| N5 | C8 | 1.448455 |
| N5 | C12 | 1.442579 |
| N6 | C13 | 1.355161 |
| N6 | H26 | 1.005473 |
| N6 | H27 | 1.006850 |
| N7 | H29 | 1.004733 |
| N7 | H28 | 1.003447 |
| N7 | C14 | 1.350542 |
| C8 | C10 | 1.530504 |
| C8 | C9 | 1.536386 |
| C8 | H15 | 1.090836 |
| C9 | H16 | 1.092567 |
| C9 | H17 | 1.088488 |
| C10 | H19 | 1.089022 |
| C10 | H18 | 1.091599 |
| C11 | H22 | 1.101582 |
| C11 | H21 | 1.091714 |
| C11 | H20 | 1.091372 |
| C12 | H24 | 1.097950 |
| C12 | H23 | 1.089965 |
| C12 | H25 | 1.092876 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1386.99049889 | Eh |
| Nuclear Repulsion | 1223.02323000 | Eh |
| Electronic Energy | -2610.01372889 | Eh |
| One Electron Energy | -4337.02256682 | Eh |
| Two Electron Energy | 1727.00883793 | Eh |
| Potential Energy | -2770.14598267 | Eh |
| Kinetic Energy | 1383.15548378 | Eh |
| Virial Ratio | 2.00277266 | |
| Dispersion correction | -0.014351242 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.55126 | 11.18052 | 0.62926 |
| y | 6.74540 | -5.31954 | 1.42585 |
| z | -3.46657 | 3.83308 | 0.36651 |
| μ [Debye] | 4.06954 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1386.99049889 | Eh |
| Final Single Point Energy | -1387.00485013 | |
| Nuclear Repulsion | 1223.02323 | Eh |
| Dispersion correction | -0.014351242 | Eh |
Report data
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