GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_23 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325048 |
| 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 | 1.472656 |
| C1 | H2 | 1.093780 |
| C1 | H19 | 1.090686 |
| C1 | C3 | 1.675359 |
| C3 | H4 | 1.092097 |
| C3 | H16 | 1.092840 |
| C3 | C5 | 1.508691 |
| C5 | H21 | 1.092211 |
| C5 | C6 | 1.370688 |
| C6 | C7 | 1.505152 |
| C6 | H15 | 1.094590 |
| C7 | C10 | 1.615394 |
| C7 | H8 | 1.095035 |
| C7 | H9 | 1.091972 |
| C10 | C13 | 1.539171 |
| C10 | H12 | 1.091641 |
| C10 | H11 | 1.094987 |
| C13 | H17 | 1.200902 |
| C13 | H20 | 1.096050 |
| C13 | C14 | 1.411742 |
| C14 | H18 | 1.094448 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18356815 | Eh |
| Nuclear Repulsion | 381.64974659 | Eh |
| Electronic Energy | -693.83331474 | Eh |
| One Electron Energy | -1164.06535545 | Eh |
| Two Electron Energy | 470.23204071 | Eh |
| Potential Energy | -622.67408088 | Eh |
| Kinetic Energy | 310.49051273 | Eh |
| Virial Ratio | 2.00545284 | |
| Dispersion correction | -0.037312806 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.01882 | -0.35382 | -0.33500 |
| y | 0.38585 | 0.05477 | 0.44063 |
| z | 0.21913 | -0.24571 | -0.02658 |
| μ [Debye] | 1.40854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18356815 | Eh |
| Final Single Point Energy | -312.22088096 | |
| Nuclear Repulsion | 381.64974659 | Eh |
| Dispersion correction | -0.037312806 | Eh |
Report data
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