GENERAL INFO
| Title: | DIPy_reduced_DSD-BLYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304786 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C10H17N3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.464651 |
| C1 | H16 | 1.088574 |
| C1 | H14 | 1.088370 |
| C1 | H15 | 1.085159 |
| N2 | C3 | 1.462745 |
| N2 | C4 | 1.308351 |
| C3 | H17 | 1.088205 |
| C3 | H18 | 1.087942 |
| C3 | H19 | 1.085324 |
| C4 | N8 | 1.436173 |
| C4 | N5 | 1.308588 |
| N5 | C7 | 1.464887 |
| N5 | C6 | 1.462500 |
| C6 | H20 | 1.088149 |
| C6 | H21 | 1.087973 |
| C6 | H22 | 1.085351 |
| C7 | H25 | 1.088528 |
| C7 | H23 | 1.088288 |
| C7 | H24 | 1.085006 |
| N8 | C13 | 1.351779 |
| N8 | C9 | 1.351449 |
| C9 | C10 | 1.370347 |
| C9 | H26 | 1.081099 |
| C10 | C11 | 1.389590 |
| C10 | H27 | 1.079743 |
| C11 | C12 | 1.389729 |
| C11 | H28 | 1.081364 |
| C12 | C13 | 1.370387 |
| C12 | H29 | 1.079699 |
| C13 | H30 | 1.081006 |
Solvation input
| CPCM Dielectric | -0.07353231Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -553.71661576 | Eh |
| Nuclear Repulsion | 854.51545575 | Eh |
| Electronic Energy | -1408.23207151 | Eh |
| One Electron Energy | -2428.57462088 | Eh |
| Two Electron Energy | 1020.34254936 | Eh |
| Potential Energy | -1106.13470078 | Eh |
| Kinetic Energy | 552.41808502 | Eh |
| Virial Ratio | 2.00235063 | |
| MP2 Energy | -554.88851674 | Eh |
| Dispersion correction | -0.020746204 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.22577 | 6.63911 | -2.58665 |
| y | 1.66792 | -1.19054 | 0.47738 |
| z | -1.44912 | 1.03771 | -0.41140 |
| μ [Debye] | 6.76707 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -553.71661576 | Eh |
| CPCM Dielectric | -0.07353231 | Eh |
| Nuclear Repulsion | 854.51545575 | Eh |
| <S^2> | 0.89 | (expected value: 0.75) |
| MP2 Energy | -554.88851674 | Eh |
| Dispersion correction | -0.020746204 | Eh |
Report data
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