GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_53 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325916 |
| 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 | 1.419349 |
| C1 | H2 | 1.092907 |
| C1 | H19 | 1.089548 |
| C1 | C3 | 1.751140 |
| C3 | H4 | 1.092359 |
| C3 | H16 | 1.090987 |
| C3 | C5 | 1.492153 |
| C5 | H21 | 1.089233 |
| C5 | C6 | 1.343235 |
| C6 | C7 | 1.501690 |
| C6 | H15 | 1.094594 |
| C7 | C10 | 1.563931 |
| C7 | H8 | 1.095180 |
| C7 | H9 | 1.093776 |
| C10 | C13 | 1.569678 |
| C10 | H12 | 1.093252 |
| C10 | H11 | 1.095715 |
| C13 | H17 | 1.092528 |
| C13 | H20 | 1.113298 |
| C13 | C14 | 1.464414 |
| C14 | H18 | 1.093771 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.21661852 | Eh |
| Nuclear Repulsion | 379.08239171 | Eh |
| Electronic Energy | -691.29901023 | Eh |
| One Electron Energy | -1159.26274964 | Eh |
| Two Electron Energy | 467.96373941 | Eh |
| Potential Energy | -622.75027199 | Eh |
| Kinetic Energy | 310.53365347 | Eh |
| Virial Ratio | 2.00541959 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.24005 | -1.06420 | -0.82416 |
| y | 1.88234 | -0.67255 | 1.20980 |
| z | 0.28364 | -0.41432 | -0.13068 |
| μ [Debye] | 3.73559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.21661852 | Eh |
| Final Single Point Energy | -312.21661852 | |
| Nuclear Repulsion | 379.08239171 | Eh |
Report data
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