GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_100 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324944 |
| 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 | 1.517865 |
| C1 | H2 | 1.093646 |
| C1 | H19 | 1.095533 |
| C1 | C3 | 1.556587 |
| C3 | C5 | 1.514563 |
| C3 | H16 | 1.094321 |
| C3 | H4 | 1.091810 |
| C5 | H21 | 1.091544 |
| C5 | C6 | 1.369048 |
| C6 | H15 | 1.089746 |
| C6 | C7 | 1.492499 |
| C7 | C10 | 1.566873 |
| C7 | H9 | 1.093725 |
| C7 | H8 | 1.095187 |
| C10 | H12 | 1.093367 |
| C10 | H11 | 1.096562 |
| C10 | C13 | 1.551607 |
| C13 | H17 | 1.094429 |
| C13 | H20 | 1.104065 |
| C13 | C14 | 1.481176 |
| C14 | H18 | 1.093019 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.24597352 | Eh |
| Nuclear Repulsion | 384.06534741 | Eh |
| Electronic Energy | -696.31132093 | Eh |
| One Electron Energy | -1169.04255525 | Eh |
| Two Electron Energy | 472.73123432 | Eh |
| Potential Energy | -622.23833907 | Eh |
| Kinetic Energy | 309.99236555 | Eh |
| Virial Ratio | 2.00726988 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56195 | -0.77588 | -0.21394 |
| y | 1.86114 | -1.54895 | 0.31220 |
| z | 0.17409 | -0.30956 | -0.13547 |
| μ [Debye] | 1.02175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.24597352 | Eh |
| Final Single Point Energy | -312.24597352 | |
| Nuclear Repulsion | 384.06534741 | Eh |
Report data
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