GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_29 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324979 |
| 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 | 1.452984 |
| C1 | H2 | 1.093547 |
| C1 | H19 | 1.090336 |
| C1 | C3 | 1.700910 |
| C3 | H4 | 1.092447 |
| C3 | H16 | 1.091687 |
| C3 | C5 | 1.498474 |
| C5 | H21 | 1.091954 |
| C5 | C6 | 1.365437 |
| C6 | C7 | 1.505428 |
| C6 | H15 | 1.094501 |
| C7 | C10 | 1.607749 |
| C7 | H8 | 1.095447 |
| C7 | H9 | 1.092370 |
| C10 | C13 | 1.543062 |
| C10 | H12 | 1.092052 |
| C10 | H11 | 1.095056 |
| C13 | H17 | 1.141317 |
| C13 | H20 | 1.099692 |
| C13 | C14 | 1.433777 |
| C14 | H18 | 1.094056 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18434184 | Eh |
| Nuclear Repulsion | 380.92946520 | Eh |
| Electronic Energy | -693.11380703 | Eh |
| One Electron Energy | -1162.71890263 | Eh |
| Two Electron Energy | 469.60509560 | Eh |
| Potential Energy | -622.13971938 | Eh |
| Kinetic Energy | 309.95537755 | Eh |
| Virial Ratio | 2.00719124 | |
| Dispersion correction | -0.037190346 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.05498 | -0.62184 | -0.56687 |
| y | 0.70070 | -0.02218 | 0.67852 |
| z | 0.35022 | -0.38214 | -0.03192 |
| μ [Debye] | 2.24880 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18434184 | Eh |
| Final Single Point Energy | -312.22153218 | |
| Nuclear Repulsion | 380.9294652 | Eh |
| Dispersion correction | -0.037190346 | Eh |
Report data
This HTML file
