GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_33 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326145 |
| 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 | 1.440669 |
| C1 | H2 | 1.093341 |
| C1 | H19 | 1.090022 |
| C1 | C3 | 1.718402 |
| C3 | H4 | 1.092440 |
| C3 | H16 | 1.091099 |
| C3 | C5 | 1.492633 |
| C5 | H21 | 1.091448 |
| C5 | C6 | 1.361539 |
| C6 | C7 | 1.505737 |
| C6 | H15 | 1.094493 |
| C7 | C10 | 1.601621 |
| C7 | H8 | 1.095556 |
| C7 | H9 | 1.092601 |
| C10 | C13 | 1.545876 |
| C10 | H12 | 1.092413 |
| C10 | H11 | 1.095092 |
| C13 | H17 | 1.123885 |
| C13 | H20 | 1.101993 |
| C13 | C14 | 1.447103 |
| C14 | H18 | 1.093789 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18941100 | Eh |
| Nuclear Repulsion | 380.47693999 | Eh |
| Electronic Energy | -692.66635098 | Eh |
| One Electron Energy | -1161.88546573 | Eh |
| Two Electron Energy | 469.21911475 | Eh |
| Potential Energy | -622.14974003 | Eh |
| Kinetic Energy | 309.96032904 | Eh |
| Virial Ratio | 2.00719151 | |
| Dispersion correction | -0.037072270 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.08020 | -0.76938 | -0.68918 |
| y | 0.92736 | -0.11759 | 0.80978 |
| z | 0.40488 | -0.45025 | -0.04537 |
| μ [Debye] | 2.70528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.189411 | Eh |
| Final Single Point Energy | -312.22648327 | |
| Nuclear Repulsion | 380.47693999 | Eh |
| Dispersion correction | -0.037072270 | Eh |
Report data
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