GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_def2-TZVP_irc_point_66 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325589 |
| 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 | 1.465317 |
| C1 | H2 | 1.096236 |
| C1 | H19 | 1.093383 |
| C1 | C3 | 1.617578 |
| C3 | H4 | 1.094022 |
| C3 | H16 | 1.094159 |
| C3 | C5 | 1.522094 |
| C5 | H21 | 1.090486 |
| C5 | C6 | 1.343234 |
| C6 | C7 | 1.495963 |
| C6 | H15 | 1.093307 |
| C7 | C10 | 1.562374 |
| C7 | H8 | 1.094856 |
| C7 | H9 | 1.095311 |
| C10 | C13 | 1.582453 |
| C10 | H12 | 1.093492 |
| C10 | H11 | 1.095791 |
| C13 | H17 | 1.091959 |
| C13 | H20 | 1.111799 |
| C13 | C14 | 1.452882 |
| C14 | H18 | 1.094796 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.15017981 | Eh |
| Nuclear Repulsion | 379.60934907 | Eh |
| Electronic Energy | -690.75952888 | Eh |
| One Electron Energy | -1159.65554710 | Eh |
| Two Electron Energy | 468.89601822 | Eh |
| Potential Energy | -621.14341784 | Eh |
| Kinetic Energy | 309.99323803 | Eh |
| Virial Ratio | 2.00373215 | |
| MP2 Energy | -311.82944975 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.39490 | -1.06787 | -0.67297 |
| y | 1.98111 | -0.56099 | 1.42012 |
| z | 0.16094 | -0.34407 | -0.18313 |
| μ [Debye] | 4.02148 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.15017981 | Eh |
| Final Single Point Energy | -311.82944975 | |
| Nuclear Repulsion | 379.60934907 | Eh |
| MP2 Energy | -311.82944975 | Eh |
Report data
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