GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_23 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325409 |
| 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 | 1.472656 |
| C1 | H2 | 1.093780 |
| C1 | H19 | 1.090686 |
| C1 | C3 | 1.675359 |
| C3 | H4 | 1.092097 |
| C3 | H16 | 1.092840 |
| C3 | C5 | 1.508691 |
| C5 | H21 | 1.092211 |
| C5 | C6 | 1.370688 |
| C6 | C7 | 1.505152 |
| C6 | H15 | 1.094590 |
| C7 | C10 | 1.615394 |
| C7 | H8 | 1.095035 |
| C7 | H9 | 1.091972 |
| C10 | C13 | 1.539171 |
| C10 | H12 | 1.091641 |
| C10 | H11 | 1.094987 |
| C13 | H17 | 1.200902 |
| C13 | H20 | 1.096050 |
| C13 | C14 | 1.411742 |
| C14 | H18 | 1.094448 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.08821680 | Eh |
| Nuclear Repulsion | 381.64974659 | Eh |
| Electronic Energy | -692.73796339 | Eh |
| One Electron Energy | -1163.43611112 | Eh |
| Two Electron Energy | 470.69814774 | Eh |
| Potential Energy | -621.04299330 | Eh |
| Kinetic Energy | 309.95477650 | Eh |
| Virial Ratio | 2.00365679 | |
| MP2 Energy | -311.75372694 | Eh |
| Dispersion correction | -0.014453861 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.01882 | -0.42252 | -0.40369 |
| y | 0.38585 | 0.21287 | 0.59873 |
| z | 0.21913 | -0.30415 | -0.08503 |
| μ [Debye] | 1.84813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.0882168 | Eh |
| Final Single Point Energy | -311.7681808 | |
| Nuclear Repulsion | 381.64974659 | Eh |
| MP2 Energy | -311.75372694 | Eh |
| Dispersion correction | -0.014453861 | Eh |
Report data
This HTML file
