GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_cc-pVTZ_irc_point_17 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326497 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-PBEP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.495383 |
| C1 | H2 | 1.094049 |
| C1 | H19 | 1.091094 |
| C1 | C3 | 1.647127 |
| C3 | H4 | 1.091546 |
| C3 | H16 | 1.094163 |
| C3 | C5 | 1.520178 |
| C5 | H21 | 1.092324 |
| C5 | C6 | 1.374768 |
| C6 | C7 | 1.506333 |
| C6 | H15 | 1.094381 |
| C7 | C10 | 1.622505 |
| C7 | H8 | 1.094447 |
| C7 | H9 | 1.091583 |
| C10 | C13 | 1.532785 |
| C10 | H12 | 1.091468 |
| C10 | H11 | 1.094806 |
| C13 | H17 | 1.318845 |
| C13 | H20 | 1.093726 |
| C13 | C14 | 1.387188 |
| C14 | H18 | 1.094185 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.09583396 | Eh |
| Nuclear Repulsion | 382.47480231 | Eh |
| Electronic Energy | -693.57063627 | Eh |
| One Electron Energy | -1164.89871126 | Eh |
| Two Electron Energy | 471.32807499 | Eh |
| Potential Energy | -620.75037640 | Eh |
| Kinetic Energy | 309.65454245 | Eh |
| Virial Ratio | 2.00465451 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00872 | -0.07630 | -0.08502 |
| y | 0.10488 | 0.03847 | 0.14335 |
| z | 0.02804 | -0.04385 | -0.01581 |
| μ [Debye] | 0.42554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.09583396 | Eh |
| Final Single Point Energy | -311.81260985 | |
| Nuclear Repulsion | 382.47480231 | Eh |
Report data
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