GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_def2-TZVP_irc_point_106 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326108 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-PBEP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.525818 |
| C1 | H2 | 1.093461 |
| C1 | H19 | 1.094852 |
| C1 | C3 | 1.555140 |
| C3 | C5 | 1.513966 |
| C3 | H16 | 1.094056 |
| C3 | H4 | 1.091279 |
| C5 | H21 | 1.091323 |
| C5 | C6 | 1.373905 |
| C6 | H15 | 1.089610 |
| C6 | C7 | 1.492628 |
| C7 | C10 | 1.568043 |
| C7 | H9 | 1.093431 |
| C7 | H8 | 1.095177 |
| C10 | C13 | 1.546529 |
| C10 | H11 | 1.096398 |
| C10 | H12 | 1.093211 |
| C13 | H17 | 1.094751 |
| C13 | H20 | 1.102398 |
| C13 | C14 | 1.488974 |
| C14 | H18 | 1.092916 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.18015846 | Eh |
| Nuclear Repulsion | 385.20427933 | Eh |
| Electronic Energy | -696.38443779 | Eh |
| One Electron Energy | -1170.68349736 | Eh |
| Two Electron Energy | 474.29905957 | Eh |
| Potential Energy | -621.19339398 | Eh |
| Kinetic Energy | 310.01323552 | Eh |
| Virial Ratio | 2.00376411 | |
| MP2 Energy | -311.86467814 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56268 | -0.78449 | -0.22181 |
| y | 1.85503 | -1.67451 | 0.18052 |
| z | 0.18512 | -0.36825 | -0.18313 |
| μ [Debye] | 0.86318 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.18015846 | Eh |
| Final Single Point Energy | -311.86467814 | |
| Nuclear Repulsion | 385.20427933 | Eh |
| MP2 Energy | -311.86467814 | Eh |
Report data
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