GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_114 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325602 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.538986 |
| C1 | H2 | 1.093275 |
| C1 | H19 | 1.093784 |
| C1 | C3 | 1.553926 |
| C3 | C5 | 1.515093 |
| C3 | H16 | 1.093684 |
| C3 | H4 | 1.090660 |
| C5 | H21 | 1.090900 |
| C5 | C6 | 1.380705 |
| C6 | H15 | 1.089464 |
| C6 | C7 | 1.493932 |
| C7 | C10 | 1.568753 |
| C7 | H9 | 1.093167 |
| C7 | H8 | 1.095176 |
| C10 | C13 | 1.541660 |
| C10 | H11 | 1.096090 |
| C10 | H12 | 1.093115 |
| C13 | H17 | 1.095137 |
| C13 | H20 | 1.100072 |
| C13 | C14 | 1.499929 |
| C14 | H18 | 1.093255 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.25530341 | Eh |
| Nuclear Repulsion | 386.75097793 | Eh |
| Electronic Energy | -699.00628133 | Eh |
| One Electron Energy | -1174.35691010 | Eh |
| Two Electron Energy | 475.35062877 | Eh |
| Potential Energy | -622.82272233 | Eh |
| Kinetic Energy | 310.56741892 | Eh |
| Virial Ratio | 2.00543484 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55611 | -0.67205 | -0.11594 |
| y | 1.84908 | -1.86446 | -0.01538 |
| z | 0.20209 | -0.36560 | -0.16351 |
| μ [Debye] | 0.51097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.25530341 | Eh |
| Final Single Point Energy | -312.25530341 | |
| Nuclear Repulsion | 386.75097793 | Eh |
Report data
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