GENERAL INFO
| Title: | benchmark_M06-2X_cc-pVTZ_irc_point_19 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327323 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( m062x ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.489028 |
| C1 | H2 | 1.093971 |
| C1 | H19 | 1.090959 |
| C1 | C3 | 1.655037 |
| C3 | H4 | 1.091686 |
| C3 | H16 | 1.093843 |
| C3 | C5 | 1.517153 |
| C5 | H21 | 1.092236 |
| C5 | C6 | 1.373840 |
| C6 | C7 | 1.505669 |
| C6 | H15 | 1.094479 |
| C7 | C10 | 1.620627 |
| C7 | H8 | 1.094599 |
| C7 | H9 | 1.091677 |
| C10 | C13 | 1.535025 |
| C10 | H12 | 1.091482 |
| C10 | H11 | 1.094875 |
| C13 | H17 | 1.280874 |
| C13 | H20 | 1.094125 |
| C13 | C14 | 1.393657 |
| C14 | H18 | 1.094354 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.24343368 | Eh |
| Nuclear Repulsion | 382.25825024 | Eh |
| Electronic Energy | -694.50168392 | Eh |
| One Electron Energy | -1164.85747815 | Eh |
| Two Electron Energy | 470.35579422 | Eh |
| Potential Energy | -622.21754615 | Eh |
| Kinetic Energy | 309.97411247 | Eh |
| Virial Ratio | 2.00732100 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00394 | -0.14508 | -0.14902 |
| y | 0.17263 | 0.06733 | 0.23997 |
| z | 0.08171 | -0.11004 | -0.02832 |
| μ [Debye] | 0.72159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.24343368 | Eh |
| Final Single Point Energy | -312.24343368 | |
| Nuclear Repulsion | 382.25825024 | Eh |
Report data
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