GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327548 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.517499 |
| C1 | H2 | 1.094477 |
| C1 | H19 | 1.091488 |
| C1 | C3 | 1.626019 |
| C3 | C5 | 1.520455 |
| C3 | H16 | 1.094569 |
| C3 | H4 | 1.091490 |
| C5 | H21 | 1.093166 |
| C5 | C6 | 1.374224 |
| C6 | C7 | 1.517870 |
| C6 | H15 | 1.093402 |
| C7 | C10 | 1.625286 |
| C7 | H8 | 1.094489 |
| C7 | H9 | 1.091507 |
| C10 | H12 | 1.091503 |
| C10 | H11 | 1.094588 |
| C10 | C13 | 1.520802 |
| C13 | H20 | 1.092643 |
| C13 | C14 | 1.374574 |
| C14 | H18 | 1.093351 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.01748298 | Eh |
| Nuclear Repulsion | 382.90943967 | Eh |
| Electronic Energy | -694.92692266 | Eh |
| One Electron Energy | -1166.28969620 | Eh |
| Two Electron Energy | 471.36277354 | Eh |
| Potential Energy | -621.62353221 | Eh |
| Kinetic Energy | 309.60604923 | Eh |
| Virial Ratio | 2.00778872 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00077 | -0.00158 | -0.00234 |
| y | 0.00256 | 0.00251 | 0.00506 |
| z | -0.03398 | 0.02749 | -0.00649 |
| μ [Debye] | 0.02175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.01748298 | Eh |
| Final Single Point Energy | -312.01748298 | |
| Nuclear Repulsion | 382.90943967 | Eh |
Report data
This HTML file
