GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_60 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324909 |
| 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 | 1.441277 |
| C1 | H2 | 1.094763 |
| C1 | H19 | 1.091492 |
| C1 | C3 | 1.680717 |
| C3 | H4 | 1.093688 |
| C3 | H16 | 1.092690 |
| C3 | C5 | 1.510232 |
| C5 | H21 | 1.089802 |
| C5 | C6 | 1.339567 |
| C6 | C7 | 1.498954 |
| C6 | H15 | 1.094244 |
| C7 | C10 | 1.561379 |
| C7 | H8 | 1.095004 |
| C7 | H9 | 1.094701 |
| C10 | C13 | 1.579949 |
| C10 | H12 | 1.093349 |
| C10 | H11 | 1.095730 |
| C13 | H17 | 1.091759 |
| C13 | H20 | 1.113512 |
| C13 | C14 | 1.456199 |
| C14 | H18 | 1.094634 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.21755069 | Eh |
| Nuclear Repulsion | 379.19106155 | Eh |
| Electronic Energy | -691.40861224 | Eh |
| One Electron Energy | -1159.44052169 | Eh |
| Two Electron Energy | 468.03190945 | Eh |
| Potential Energy | -622.18949787 | Eh |
| Kinetic Energy | 309.97194718 | Eh |
| Virial Ratio | 2.00724454 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.32115 | -1.02878 | -0.70763 |
| y | 1.97318 | -0.65811 | 1.31507 |
| z | 0.19851 | -0.32727 | -0.12876 |
| μ [Debye] | 3.80993 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.21755069 | Eh |
| Final Single Point Energy | -312.21755069 | |
| Nuclear Repulsion | 379.19106155 | Eh |
Report data
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