GENERAL INFO
| Title: | /Diaminoalkane/Neutral n_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330847 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C5H14N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.522413 |
| C1 | H3 | 1.100592 |
| C1 | N4 | 1.463665 |
| C1 | H2 | 1.094340 |
| N4 | H5 | 1.012478 |
| N4 | H6 | 1.011436 |
| C7 | C10 | 1.525589 |
| C7 | H9 | 1.096864 |
| C7 | H8 | 1.094108 |
| C10 | C13 | 1.525595 |
| C10 | H12 | 1.096325 |
| C10 | H11 | 1.096331 |
| C13 | C16 | 1.522333 |
| C13 | H15 | 1.096878 |
| C13 | H14 | 1.094126 |
| C16 | H18 | 1.094328 |
| C16 | N19 | 1.464030 |
| C16 | H17 | 1.100532 |
| N19 | H21 | 1.011539 |
| N19 | H20 | 1.012578 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -308.71793888319360 | Eh |
| Nuclear Repulsion | 310.12363299769919 | Eh |
| Electronic Energy | -618.84157032471899 | Eh |
| One Electron Energy | -1029.67297175201929 | Eh |
| Two Electron Energy | 410.83140142730025 | Eh |
| Potential Energy | -615.86180568778059 | Eh |
| Kinetic Energy | 307.14386680458693 | Eh |
| Virial Ratio | 2.00512486899049 | |
| Dispersion correction | -0.026972668 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -308.71793888 | Eh |
| Final Single Point Energy | -308.74491093 | |
| Nuclear Repulsion | 310.123633 | Eh |
| Zero point vibrational energy | 0.19782002 | Eh |
| Dispersion correction | -0.026972668 | Eh |
| Total enthalpy | -308.53659201 | Eh |
| Final Gibbs free energy | -308.58089527 | Eh |
Report data
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