GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_26 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325214 |
| 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 | 1.462741 |
| C1 | H2 | 1.093669 |
| C1 | H19 | 1.090526 |
| C1 | C3 | 1.687988 |
| C3 | H4 | 1.092312 |
| C3 | H16 | 1.092234 |
| C3 | C5 | 1.503486 |
| C5 | H21 | 1.092143 |
| C5 | C6 | 1.368190 |
| C6 | C7 | 1.505220 |
| C6 | H15 | 1.094543 |
| C7 | C10 | 1.611784 |
| C7 | H8 | 1.095270 |
| C7 | H9 | 1.092175 |
| C10 | C13 | 1.541113 |
| C10 | H12 | 1.091816 |
| C10 | H11 | 1.095031 |
| C13 | H17 | 1.165817 |
| C13 | H20 | 1.097791 |
| C13 | C14 | 1.422916 |
| C14 | H18 | 1.094286 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18480089 | Eh |
| Nuclear Repulsion | 381.28583886 | Eh |
| Electronic Energy | -693.47063975 | Eh |
| One Electron Energy | -1163.40091860 | Eh |
| Two Electron Energy | 469.93027885 | Eh |
| Potential Energy | -622.68136498 | Eh |
| Kinetic Energy | 310.49656410 | Eh |
| Virial Ratio | 2.00543722 | |
| Dispersion correction | -0.037267673 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03627 | -0.49220 | -0.45593 |
| y | 0.53777 | 0.03001 | 0.56778 |
| z | 0.29124 | -0.31894 | -0.02770 |
| μ [Debye] | 1.85222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18480089 | Eh |
| Final Single Point Energy | -312.22206856 | |
| Nuclear Repulsion | 381.28583886 | Eh |
| Dispersion correction | -0.037267673 | Eh |
Report data
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