GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_82 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324582 |
| 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 | 1.497599 |
| C1 | H2 | 1.095072 |
| C1 | H19 | 1.095839 |
| C1 | C3 | 1.567123 |
| C3 | H4 | 1.093303 |
| C3 | H16 | 1.094813 |
| C3 | C5 | 1.520194 |
| C5 | H21 | 1.091442 |
| C5 | C6 | 1.355328 |
| C6 | C7 | 1.492986 |
| C6 | H15 | 1.090948 |
| C7 | C10 | 1.563561 |
| C7 | H8 | 1.095046 |
| C7 | H9 | 1.094869 |
| C10 | H12 | 1.093730 |
| C10 | H11 | 1.096406 |
| C10 | C13 | 1.570809 |
| C13 | H17 | 1.093162 |
| C13 | H20 | 1.107935 |
| C13 | C14 | 1.462580 |
| C14 | H18 | 1.094450 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.23625643 | Eh |
| Nuclear Repulsion | 381.20114468 | Eh |
| Electronic Energy | -693.43740111 | Eh |
| One Electron Energy | -1163.44042310 | Eh |
| Two Electron Energy | 470.00302199 | Eh |
| Potential Energy | -622.76402395 | Eh |
| Kinetic Energy | 310.52776752 | Eh |
| Virial Ratio | 2.00550189 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.51473 | -0.86102 | -0.34629 |
| y | 1.91691 | -1.11880 | 0.79812 |
| z | 0.14818 | -0.27136 | -0.12318 |
| μ [Debye] | 2.23343 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.23625643 | Eh |
| Final Single Point Energy | -312.23625643 | |
| Nuclear Repulsion | 381.20114468 | Eh |
Report data
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