GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_28 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327336 |
| 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 | 1.456204 |
| C1 | H2 | 1.093589 |
| C1 | H19 | 1.090403 |
| C1 | C3 | 1.696567 |
| C3 | H4 | 1.092418 |
| C3 | H16 | 1.091859 |
| C3 | C5 | 1.500101 |
| C5 | H21 | 1.092035 |
| C5 | C6 | 1.366363 |
| C6 | C7 | 1.505360 |
| C6 | H15 | 1.094513 |
| C7 | C10 | 1.609141 |
| C7 | H8 | 1.095397 |
| C7 | H9 | 1.092308 |
| C10 | C13 | 1.542415 |
| C10 | H12 | 1.091965 |
| C10 | H11 | 1.095050 |
| C13 | H17 | 1.147710 |
| C13 | H20 | 1.099065 |
| C13 | C14 | 1.430231 |
| C14 | H18 | 1.094131 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.18334799 | Eh |
| Nuclear Repulsion | 381.04862763 | Eh |
| Electronic Energy | -693.23197561 | Eh |
| One Electron Energy | -1162.93718547 | Eh |
| Two Electron Energy | 469.70520986 | Eh |
| Potential Energy | -622.13704361 | Eh |
| Kinetic Energy | 309.95369563 | Eh |
| Virial Ratio | 2.00719350 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.04878 | -0.58071 | -0.53194 |
| y | 0.64586 | -0.00356 | 0.64230 |
| z | 0.33199 | -0.36210 | -0.03011 |
| μ [Debye] | 2.12116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.18334799 | Eh |
| Final Single Point Energy | -312.18334799 | |
| Nuclear Repulsion | 381.04862763 | Eh |
Report data
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