GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_112 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326929 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.535379 |
| C1 | H2 | 1.093318 |
| C1 | H19 | 1.094054 |
| C1 | C3 | 1.554188 |
| C3 | C5 | 1.514591 |
| C3 | H16 | 1.093773 |
| C3 | H4 | 1.090800 |
| C5 | H21 | 1.091013 |
| C5 | C6 | 1.378986 |
| C6 | H15 | 1.089508 |
| C6 | C7 | 1.493354 |
| C7 | C10 | 1.568747 |
| C7 | H9 | 1.093217 |
| C7 | H8 | 1.095168 |
| C10 | C13 | 1.542616 |
| C10 | H11 | 1.096170 |
| C10 | H12 | 1.093121 |
| C13 | H17 | 1.095049 |
| C13 | H20 | 1.100649 |
| C13 | C14 | 1.497253 |
| C14 | H18 | 1.093125 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.25171219 | Eh |
| Nuclear Repulsion | 386.37718399 | Eh |
| Electronic Energy | -698.62889618 | Eh |
| One Electron Energy | -1173.58324919 | Eh |
| Two Electron Energy | 474.95435301 | Eh |
| Potential Energy | -622.26411859 | Eh |
| Kinetic Energy | 310.01240640 | Eh |
| Virial Ratio | 2.00722328 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55832 | -0.68349 | -0.12517 |
| y | 1.85073 | -1.82734 | 0.02339 |
| z | 0.19736 | -0.35624 | -0.15888 |
| μ [Debye] | 0.51753 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.25171219 | Eh |
| Final Single Point Energy | -312.25171219 | |
| Nuclear Repulsion | 386.37718399 | Eh |
Report data
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