GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_86 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324355 |
| 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 | 1.502277 |
| C1 | H2 | 1.094610 |
| C1 | H19 | 1.096053 |
| C1 | C3 | 1.563526 |
| C3 | C5 | 1.518730 |
| C3 | H16 | 1.094751 |
| C3 | H4 | 1.093013 |
| C5 | H21 | 1.091565 |
| C5 | C6 | 1.358280 |
| C6 | C7 | 1.492769 |
| C6 | H15 | 1.090556 |
| C7 | C10 | 1.564108 |
| C7 | H8 | 1.095106 |
| C7 | H9 | 1.094609 |
| C10 | H12 | 1.093696 |
| C10 | H11 | 1.096522 |
| C10 | C13 | 1.566344 |
| C13 | H17 | 1.093492 |
| C13 | H20 | 1.107218 |
| C13 | C14 | 1.466155 |
| C14 | H18 | 1.094218 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.23921864 | Eh |
| Nuclear Repulsion | 381.74697933 | Eh |
| Electronic Energy | -693.98619797 | Eh |
| One Electron Energy | -1164.51709005 | Eh |
| Two Electron Energy | 470.53089208 | Eh |
| Potential Energy | -622.76862389 | Eh |
| Kinetic Energy | 310.52940525 | Eh |
| Virial Ratio | 2.00550612 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.53154 | -0.84877 | -0.31723 |
| y | 1.90018 | -1.21083 | 0.68935 |
| z | 0.15189 | -0.27613 | -0.12423 |
| μ [Debye] | 1.95450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.23921864 | Eh |
| Final Single Point Energy | -312.23921864 | |
| Nuclear Repulsion | 381.74697933 | Eh |
Report data
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