GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_37 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325533 |
| 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 | 1.430021 |
| C1 | H2 | 1.093096 |
| C1 | H19 | 1.089664 |
| C1 | C3 | 1.734964 |
| C3 | H4 | 1.092316 |
| C3 | H16 | 1.090697 |
| C3 | C5 | 1.488315 |
| C5 | H21 | 1.090752 |
| C5 | C6 | 1.357527 |
| C6 | C7 | 1.505981 |
| C6 | H15 | 1.094554 |
| C7 | C10 | 1.594664 |
| C7 | H8 | 1.095551 |
| C7 | H9 | 1.092804 |
| C10 | C13 | 1.549153 |
| C10 | H12 | 1.092733 |
| C10 | H11 | 1.095159 |
| C13 | H17 | 1.112166 |
| C13 | H20 | 1.103625 |
| C13 | C14 | 1.458115 |
| C14 | H18 | 1.093609 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.19854781 | Eh |
| Nuclear Repulsion | 380.08559095 | Eh |
| Electronic Energy | -692.28413875 | Eh |
| One Electron Energy | -1161.18543890 | Eh |
| Two Electron Energy | 468.90130015 | Eh |
| Potential Energy | -622.71330078 | Eh |
| Kinetic Energy | 310.51475298 | Eh |
| Virial Ratio | 2.00542259 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.10635 | -0.88666 | -0.78031 |
| y | 1.15963 | -0.23333 | 0.92630 |
| z | 0.42914 | -0.49597 | -0.06683 |
| μ [Debye] | 3.08321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.19854781 | Eh |
| Final Single Point Energy | -312.19854781 | |
| Nuclear Repulsion | 380.08559095 | Eh |
Report data
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