GENERAL INFO
| Title: | benchmark_M06-2X_cc-pVTZ_irc_point_70 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325802 |
| 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 | 1.477120 |
| C1 | H2 | 1.096364 |
| C1 | H19 | 1.094289 |
| C1 | C3 | 1.593227 |
| C3 | H4 | 1.093940 |
| C3 | H16 | 1.094612 |
| C3 | C5 | 1.523623 |
| C5 | H21 | 1.090830 |
| C5 | C6 | 1.346563 |
| C6 | C7 | 1.494657 |
| C6 | H15 | 1.092635 |
| C7 | C10 | 1.562809 |
| C7 | H8 | 1.094861 |
| C7 | H9 | 1.095377 |
| C10 | C13 | 1.581289 |
| C10 | H12 | 1.093604 |
| C10 | H11 | 1.095922 |
| C13 | H17 | 1.092261 |
| C13 | H20 | 1.110526 |
| C13 | C14 | 1.454014 |
| C14 | H18 | 1.094810 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.28340810 | Eh |
| Nuclear Repulsion | 379.93423285 | Eh |
| Electronic Energy | -692.21764095 | Eh |
| One Electron Energy | -1160.62025703 | Eh |
| Two Electron Energy | 468.40261609 | Eh |
| Potential Energy | -622.30065090 | Eh |
| Kinetic Energy | 310.01724280 | Eh |
| Virial Ratio | 2.00730980 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.43584 | -0.98137 | -0.54553 |
| y | 1.96943 | -0.68563 | 1.28380 |
| z | 0.15025 | -0.29454 | -0.14428 |
| μ [Debye] | 3.56447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.2834081 | Eh |
| Final Single Point Energy | -312.2834081 | |
| Nuclear Repulsion | 379.93423285 | Eh |
Report data
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