GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_55 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326250 |
| 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 | 1.423767 |
| C1 | H2 | 1.093259 |
| C1 | H19 | 1.089960 |
| C1 | C3 | 1.736092 |
| C3 | H4 | 1.092702 |
| C3 | H16 | 1.091352 |
| C3 | C5 | 1.496161 |
| C5 | H21 | 1.089331 |
| C5 | C6 | 1.341658 |
| C6 | C7 | 1.500891 |
| C6 | H15 | 1.094545 |
| C7 | C10 | 1.562449 |
| C7 | H8 | 1.095136 |
| C7 | H9 | 1.093989 |
| C10 | C13 | 1.573021 |
| C10 | H12 | 1.093274 |
| C10 | H11 | 1.095737 |
| C13 | H17 | 1.092274 |
| C13 | H20 | 1.113585 |
| C13 | C14 | 1.462200 |
| C14 | H18 | 1.094023 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.21779707 | Eh |
| Nuclear Repulsion | 379.04578622 | Eh |
| Electronic Energy | -691.26358329 | Eh |
| One Electron Energy | -1159.18982614 | Eh |
| Two Electron Energy | 467.92624285 | Eh |
| Potential Energy | -622.74809773 | Eh |
| Kinetic Energy | 310.53030066 | Eh |
| Virial Ratio | 2.00543424 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.26227 | -1.06685 | -0.80458 |
| y | 1.91993 | -0.66807 | 1.25185 |
| z | 0.25495 | -0.38699 | -0.13205 |
| μ [Debye] | 3.79735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.21779707 | Eh |
| Final Single Point Energy | -312.21779707 | |
| Nuclear Repulsion | 379.04578622 | Eh |
Report data
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