GENERAL INFO
| Title: | benchmark_2013-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_66 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327138 |
| 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 | 1.465317 |
| C1 | H2 | 1.096236 |
| C1 | H19 | 1.093383 |
| C1 | C3 | 1.617578 |
| C3 | H4 | 1.094022 |
| C3 | H16 | 1.094159 |
| C3 | C5 | 1.522094 |
| C5 | H21 | 1.090486 |
| C5 | C6 | 1.343234 |
| C6 | C7 | 1.495963 |
| C6 | H15 | 1.093307 |
| C7 | C10 | 1.562374 |
| C7 | H8 | 1.094856 |
| C7 | H9 | 1.095311 |
| C10 | C13 | 1.582453 |
| C10 | H12 | 1.093492 |
| C10 | H11 | 1.095791 |
| C13 | H17 | 1.091959 |
| C13 | H20 | 1.111799 |
| C13 | C14 | 1.452882 |
| C14 | H18 | 1.094796 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.14158550 | Eh |
| Nuclear Repulsion | 379.60934907 | Eh |
| Electronic Energy | -690.75093457 | Eh |
| One Electron Energy | -1159.66885653 | Eh |
| Two Electron Energy | 468.91792196 | Eh |
| Potential Energy | -621.15566029 | Eh |
| Kinetic Energy | 310.01407479 | Eh |
| Virial Ratio | 2.00363697 | |
| MP2 Energy | -311.79244476 | Eh |
| Dispersion correction | -0.014142043 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.39490 | -1.06306 | -0.66816 |
| y | 1.98111 | -0.56823 | 1.41288 |
| z | 0.16094 | -0.34092 | -0.17998 |
| μ [Debye] | 3.99885 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.1415855 | Eh |
| Final Single Point Energy | -311.8065868 | |
| Nuclear Repulsion | 379.60934907 | Eh |
| MP2 Energy | -311.79244476 | Eh |
| Dispersion correction | -0.014142043 | Eh |
Report data
This HTML file
