GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_25 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325619 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-PBEP86/2013 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.466038 |
| C1 | H2 | 1.093708 |
| C1 | H19 | 1.090581 |
| C1 | C3 | 1.683750 |
| C3 | H4 | 1.092243 |
| C3 | H16 | 1.092431 |
| C3 | C5 | 1.505217 |
| C5 | H21 | 1.092176 |
| C5 | C6 | 1.369068 |
| C6 | C7 | 1.505166 |
| C6 | H15 | 1.094560 |
| C7 | C10 | 1.613036 |
| C7 | H8 | 1.095197 |
| C7 | H9 | 1.092106 |
| C10 | C13 | 1.540462 |
| C10 | H12 | 1.091751 |
| C10 | H11 | 1.095020 |
| C13 | H17 | 1.176720 |
| C13 | H20 | 1.097190 |
| C13 | C14 | 1.419194 |
| C14 | H18 | 1.094354 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.08889961 | Eh |
| Nuclear Repulsion | 381.40577174 | Eh |
| Electronic Energy | -692.49467135 | Eh |
| One Electron Energy | -1162.99185896 | Eh |
| Two Electron Energy | 470.49718761 | Eh |
| Potential Energy | -621.05034948 | Eh |
| Kinetic Energy | 309.96144987 | Eh |
| Virial Ratio | 2.00363739 | |
| MP2 Energy | -311.75340049 | Eh |
| Dispersion correction | -0.014444680 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03019 | -0.53031 | -0.50011 |
| y | 0.48543 | 0.23093 | 0.71636 |
| z | 0.26865 | -0.35897 | -0.09032 |
| μ [Debye] | 2.23252 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.08889961 | Eh |
| Final Single Point Energy | -311.76784517 | |
| Nuclear Repulsion | 381.40577174 | Eh |
| MP2 Energy | -311.75340049 | Eh |
| Dispersion correction | -0.014444680 | Eh |
Report data
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