GENERAL INFO
| Title: | benchmark_M06-2X_def2-TZVP_irc_point_73 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325320 |
| 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 | 1.483769 |
| C1 | H2 | 1.096163 |
| C1 | H19 | 1.094820 |
| C1 | C3 | 1.582563 |
| C3 | H4 | 1.093826 |
| C3 | H16 | 1.094761 |
| C3 | C5 | 1.523213 |
| C5 | H21 | 1.091026 |
| C5 | C6 | 1.348833 |
| C6 | C7 | 1.494020 |
| C6 | H15 | 1.092150 |
| C7 | C10 | 1.562953 |
| C7 | H8 | 1.094898 |
| C7 | H9 | 1.095319 |
| C10 | C13 | 1.579425 |
| C10 | H12 | 1.093672 |
| C10 | H11 | 1.096048 |
| C13 | H17 | 1.092493 |
| C13 | H20 | 1.109747 |
| C13 | C14 | 1.455728 |
| C14 | H18 | 1.094807 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.28651797 | Eh |
| Nuclear Repulsion | 380.20069652 | Eh |
| Electronic Energy | -692.48721449 | Eh |
| One Electron Energy | -1161.21090493 | Eh |
| Two Electron Energy | 468.72369045 | Eh |
| Potential Energy | -622.67490439 | Eh |
| Kinetic Energy | 310.38838642 | Eh |
| Virial Ratio | 2.00611534 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.46068 | -0.96633 | -0.50564 |
| y | 1.95718 | -0.75140 | 1.20578 |
| z | 0.14699 | -0.28955 | -0.14255 |
| μ [Debye] | 3.34313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.28651797 | Eh |
| Final Single Point Energy | -312.28651797 | |
| Nuclear Repulsion | 380.20069652 | Eh |
Report data
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