GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_45 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324338 |
| 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 | 1.415992 |
| C1 | H2 | 1.092651 |
| C1 | H19 | 1.089078 |
| C1 | C3 | 1.762152 |
| C3 | H4 | 1.092044 |
| C3 | H16 | 1.090396 |
| C3 | C5 | 1.485171 |
| C5 | H21 | 1.089533 |
| C5 | C6 | 1.349762 |
| C6 | C7 | 1.505153 |
| C6 | H15 | 1.094668 |
| C7 | C10 | 1.577451 |
| C7 | H8 | 1.095390 |
| C7 | H9 | 1.093204 |
| C10 | C13 | 1.558274 |
| C10 | H12 | 1.093151 |
| C10 | H11 | 1.095489 |
| C13 | H17 | 1.094493 |
| C13 | H20 | 1.109958 |
| C13 | C14 | 1.469916 |
| C14 | H18 | 1.093518 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.20981394 | Eh |
| Nuclear Repulsion | 379.49341122 | Eh |
| Electronic Energy | -691.70322516 | Eh |
| One Electron Energy | -1160.06349033 | Eh |
| Two Electron Energy | 468.36026517 | Eh |
| Potential Energy | -622.74216965 | Eh |
| Kinetic Energy | 310.53235571 | Eh |
| Virial Ratio | 2.00540188 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.16485 | -1.02133 | -0.85648 |
| y | 1.59914 | -0.52193 | 1.07721 |
| z | 0.39145 | -0.50279 | -0.11134 |
| μ [Debye] | 3.50946 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.20981394 | Eh |
| Final Single Point Energy | -312.20981394 | |
| Nuclear Repulsion | 379.49341122 | Eh |
Report data
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