GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_40 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324836 |
| 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 | 1.423111 |
| C1 | H2 | 1.092907 |
| C1 | H19 | 1.089382 |
| C1 | C3 | 1.747077 |
| C3 | H4 | 1.092246 |
| C3 | H16 | 1.090497 |
| C3 | C5 | 1.486041 |
| C5 | H21 | 1.090233 |
| C5 | C6 | 1.354323 |
| C6 | C7 | 1.506070 |
| C6 | H15 | 1.094612 |
| C7 | C10 | 1.588463 |
| C7 | H8 | 1.095504 |
| C7 | H9 | 1.092955 |
| C10 | C13 | 1.552494 |
| C10 | H12 | 1.092929 |
| C10 | H11 | 1.095319 |
| C13 | H17 | 1.097611 |
| C13 | H20 | 1.109093 |
| C13 | C14 | 1.465122 |
| C14 | H18 | 1.093321 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.02426484 | Eh |
| Nuclear Repulsion | 379.84989336 | Eh |
| Electronic Energy | -691.87415821 | Eh |
| One Electron Energy | -1160.68386144 | Eh |
| Two Electron Energy | 468.80970323 | Eh |
| Potential Energy | -621.66221574 | Eh |
| Kinetic Energy | 309.63795089 | Eh |
| Virial Ratio | 2.00770679 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.12847 | -0.95717 | -0.82870 |
| y | 1.33917 | -0.33133 | 1.00784 |
| z | 0.42261 | -0.50805 | -0.08545 |
| μ [Debye] | 3.32363 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.02426484 | Eh |
| Final Single Point Energy | -312.02426484 | |
| Nuclear Repulsion | 379.84989336 | Eh |
Report data
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