GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_66 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324987 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
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 | -312.22483122 | Eh |
| Nuclear Repulsion | 379.60934907 | Eh |
| Electronic Energy | -691.83418029 | Eh |
| One Electron Energy | -1160.29640131 | Eh |
| Two Electron Energy | 468.46222102 | Eh |
| Potential Energy | -622.74471987 | Eh |
| Kinetic Energy | 310.51988865 | Eh |
| Virial Ratio | 2.00549061 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.39490 | -0.94174 | -0.54684 |
| y | 1.98111 | -0.74603 | 1.23509 |
| z | 0.16094 | -0.28410 | -0.12315 |
| μ [Debye] | 3.44752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.22483122 | Eh |
| Final Single Point Energy | -312.22483122 | |
| Nuclear Repulsion | 379.60934907 | Eh |
Report data
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