GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324331 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-PBEP86/2013 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.498401 |
| C1 | H2 | 1.094085 |
| C1 | H19 | 1.091166 |
| C1 | C3 | 1.643362 |
| C3 | H4 | 1.091493 |
| C3 | H16 | 1.094288 |
| C3 | C5 | 1.521447 |
| C5 | H17 | 1.448276 |
| C5 | H21 | 1.092409 |
| C5 | C6 | 1.375140 |
| C6 | C7 | 1.506862 |
| C6 | H15 | 1.094321 |
| C7 | C10 | 1.623359 |
| C7 | H8 | 1.094384 |
| C7 | H9 | 1.091546 |
| C10 | C13 | 1.531581 |
| C10 | H12 | 1.091465 |
| C10 | H11 | 1.094770 |
| C13 | H17 | 1.337754 |
| C13 | H20 | 1.093579 |
| C13 | C14 | 1.384360 |
| C14 | H18 | 1.094093 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.10056047 | Eh |
| Nuclear Repulsion | 382.56886149 | Eh |
| Electronic Energy | -693.66942195 | Eh |
| One Electron Energy | -1165.10013817 | Eh |
| Two Electron Energy | 471.43071622 | Eh |
| Potential Energy | -621.03047274 | Eh |
| Kinetic Energy | 309.92991227 | Eh |
| Virial Ratio | 2.00377714 | |
| MP2 Energy | -311.79749117 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00975 | -0.06755 | -0.07731 |
| y | 0.07656 | 0.05877 | 0.13533 |
| z | 0.00335 | -0.05833 | -0.05498 |
| μ [Debye] | 0.42007 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.10056047 | Eh |
| Final Single Point Energy | -311.79749117 | |
| Nuclear Repulsion | 382.56886149 | Eh |
| MP2 Energy | -311.79749117 | Eh |
Report data
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