GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_85 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324559 |
| 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 | 1.501152 |
| C1 | H2 | 1.094718 |
| C1 | H19 | 1.096018 |
| C1 | C3 | 1.564323 |
| C3 | C5 | 1.519095 |
| C3 | H16 | 1.094770 |
| C3 | H4 | 1.093091 |
| C5 | H21 | 1.091540 |
| C5 | C6 | 1.357536 |
| C6 | C7 | 1.492814 |
| C6 | H15 | 1.090649 |
| C7 | C10 | 1.563956 |
| C7 | H8 | 1.095093 |
| C7 | H9 | 1.094677 |
| C10 | H12 | 1.093710 |
| C10 | H11 | 1.096497 |
| C10 | C13 | 1.567467 |
| C13 | H17 | 1.093415 |
| C13 | H20 | 1.107408 |
| C13 | C14 | 1.465236 |
| C14 | H18 | 1.094297 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.23524942 | Eh |
| Nuclear Repulsion | 381.60477607 | Eh |
| Electronic Energy | -693.84002550 | Eh |
| One Electron Energy | -1164.19851978 | Eh |
| Two Electron Energy | 470.35849428 | Eh |
| Potential Energy | -622.21232030 | Eh |
| Kinetic Energy | 309.97707088 | Eh |
| Virial Ratio | 2.00728499 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.52770 | -0.85028 | -0.32258 |
| y | 1.90422 | -1.19144 | 0.71278 |
| z | 0.15079 | -0.27415 | -0.12335 |
| μ [Debye] | 2.01321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.23524942 | Eh |
| Final Single Point Energy | -312.23524942 | |
| Nuclear Repulsion | 381.60477607 | Eh |
Report data
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