GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_77 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326822 |
| 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 | 1.490731 |
| C1 | H2 | 1.095706 |
| C1 | H19 | 1.095381 |
| C1 | C3 | 1.573795 |
| C3 | H4 | 1.093628 |
| C3 | H16 | 1.094829 |
| C3 | C5 | 1.522001 |
| C5 | H21 | 1.091236 |
| C5 | C6 | 1.351716 |
| C6 | C7 | 1.493437 |
| C6 | H15 | 1.091567 |
| C7 | C10 | 1.563131 |
| C7 | H8 | 1.094964 |
| C7 | H9 | 1.095155 |
| C10 | H12 | 1.093727 |
| C10 | H11 | 1.096218 |
| C10 | C13 | 1.576002 |
| C13 | H17 | 1.092798 |
| C13 | H20 | 1.108896 |
| C13 | C14 | 1.458550 |
| C14 | H18 | 1.094733 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.05453914 | Eh |
| Nuclear Repulsion | 380.60463729 | Eh |
| Electronic Energy | -692.65917643 | Eh |
| One Electron Energy | -1162.20250134 | Eh |
| Two Electron Energy | 469.54332491 | Eh |
| Potential Energy | -621.68888403 | Eh |
| Kinetic Energy | 309.63434490 | Eh |
| Virial Ratio | 2.00781630 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.48788 | -0.87745 | -0.38958 |
| y | 1.93932 | -0.98768 | 0.95164 |
| z | 0.14604 | -0.26839 | -0.12235 |
| μ [Debye] | 2.63214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.05453914 | Eh |
| Final Single Point Energy | -312.05453914 | |
| Nuclear Repulsion | 380.60463729 | Eh |
Report data
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