GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_31 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326421 |
| 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 | 1.446663 |
| C1 | H2 | 1.093451 |
| C1 | H19 | 1.090187 |
| C1 | C3 | 1.709689 |
| C3 | H4 | 1.092478 |
| C3 | H16 | 1.091369 |
| C3 | C5 | 1.495388 |
| C5 | H21 | 1.091736 |
| C5 | C6 | 1.363482 |
| C6 | C7 | 1.505599 |
| C6 | H15 | 1.094489 |
| C7 | C10 | 1.604780 |
| C7 | H8 | 1.095522 |
| C7 | H9 | 1.092493 |
| C10 | C13 | 1.544449 |
| C10 | H12 | 1.092227 |
| C10 | H11 | 1.095077 |
| C13 | H17 | 1.129837 |
| C13 | H20 | 1.100935 |
| C13 | C14 | 1.440704 |
| C14 | H18 | 1.093907 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18669301 | Eh |
| Nuclear Repulsion | 380.70153894 | Eh |
| Electronic Energy | -692.88823196 | Eh |
| One Electron Energy | -1162.30019704 | Eh |
| Two Electron Energy | 469.41196509 | Eh |
| Potential Energy | -622.14625095 | Eh |
| Kinetic Energy | 309.95955793 | Eh |
| Virial Ratio | 2.00718524 | |
| Dispersion correction | -0.037132099 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.06772 | -0.70057 | -0.63284 |
| y | 0.81401 | -0.06586 | 0.74815 |
| z | 0.38065 | -0.41826 | -0.03761 |
| μ [Debye] | 2.49256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18669301 | Eh |
| Final Single Point Energy | -312.22382511 | |
| Nuclear Repulsion | 380.70153894 | Eh |
| Dispersion correction | -0.037132099 | Eh |
Report data
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