GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_32 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323934 |
| 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 | 1.443539 |
| C1 | H2 | 1.093394 |
| C1 | H19 | 1.090106 |
| C1 | C3 | 1.714124 |
| C3 | H4 | 1.092525 |
| C3 | H16 | 1.091227 |
| C3 | C5 | 1.493908 |
| C5 | H21 | 1.091603 |
| C5 | C6 | 1.362348 |
| C6 | C7 | 1.505770 |
| C6 | H15 | 1.094499 |
| C7 | C10 | 1.603166 |
| C7 | H8 | 1.095551 |
| C7 | H9 | 1.092560 |
| C10 | C13 | 1.545309 |
| C10 | H12 | 1.092291 |
| C10 | H11 | 1.095107 |
| C13 | H17 | 1.119366 |
| C13 | H20 | 1.101827 |
| C13 | C14 | 1.444243 |
| C14 | H18 | 1.093821 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18803552 | Eh |
| Nuclear Repulsion | 380.60832536 | Eh |
| Electronic Energy | -692.79636088 | Eh |
| One Electron Energy | -1162.12859660 | Eh |
| Two Electron Energy | 469.33223572 | Eh |
| Potential Energy | -622.15548697 | Eh |
| Kinetic Energy | 309.96745145 | Eh |
| Virial Ratio | 2.00716393 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.07513 | -0.74243 | -0.66730 |
| y | 0.87611 | -0.09077 | 0.78535 |
| z | 0.39056 | -0.43261 | -0.04205 |
| μ [Debye] | 2.62166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18803552 | Eh |
| Final Single Point Energy | -312.18803552 | |
| Nuclear Repulsion | 380.60832536 | Eh |
Report data
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