GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_35 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323933 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.435270 |
| C1 | H2 | 1.093215 |
| C1 | H19 | 1.089854 |
| C1 | C3 | 1.726626 |
| C3 | H4 | 1.092319 |
| C3 | H16 | 1.090892 |
| C3 | C5 | 1.490345 |
| C5 | H21 | 1.091095 |
| C5 | C6 | 1.359673 |
| C6 | C7 | 1.505823 |
| C6 | H15 | 1.094526 |
| C7 | C10 | 1.598372 |
| C7 | H8 | 1.095551 |
| C7 | H9 | 1.092697 |
| C10 | C13 | 1.547297 |
| C10 | H12 | 1.092569 |
| C10 | H11 | 1.095090 |
| C13 | H17 | 1.122487 |
| C13 | H20 | 1.102756 |
| C13 | C14 | 1.452667 |
| C14 | H18 | 1.093710 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.02153748 | Eh |
| Nuclear Repulsion | 380.25805525 | Eh |
| Electronic Energy | -692.27959273 | Eh |
| One Electron Energy | -1161.48554580 | Eh |
| Two Electron Energy | 469.20595307 | Eh |
| Potential Energy | -622.15625441 | Eh |
| Kinetic Energy | 310.13471693 | Eh |
| Virial Ratio | 2.00608387 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.09228 | -0.82997 | -0.73769 |
| y | 1.03917 | -0.14827 | 0.89090 |
| z | 0.42294 | -0.47813 | -0.05519 |
| μ [Debye] | 2.94337 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.02153748 | Eh |
| Final Single Point Energy | -312.02153748 | |
| Nuclear Repulsion | 380.25805525 | Eh |
Report data
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