GENERAL INFO
| Title: | /Alkenes/DLPNO-CCSDT tert-butylene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197843 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H8 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.501547 |
| C1 | C9 | 1.501547 |
| C1 | C2 | 1.327004 |
| C2 | H4 | 1.083471 |
| C2 | H3 | 1.083471 |
| C5 | H6 | 1.093324 |
| C5 | H8 | 1.093323 |
| C5 | H7 | 1.089200 |
| C9 | H10 | 1.093324 |
| C9 | H11 | 1.093324 |
| C9 | H12 | 1.089200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -156.17312688 | Eh |
| Nuclear Repulsion | 120.04931909 | Eh |
| Electronic Energy | -276.22244597 | Eh |
| One Electron Energy | -446.89426457 | Eh |
| Two Electron Energy | 170.67181860 | Eh |
| Potential Energy | -312.20753397 | Eh |
| Kinetic Energy | 156.03440709 | Eh |
| Virial Ratio | 2.00088903 | |
| DLPNO-CCSD(T) CCSD Energy | -156.89991793 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -156.92850933 | |
| T1 diagnostic | 0.009413600 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | -0.00000 | 0.00000 |
| y | -1.44201 | 1.21621 | -0.22580 |
| z | 0.00001 | -0.00001 | 0.00000 |
| μ [Debye] | 0.57395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -156.17312688 | Eh |
| Nuclear Repulsion | 120.04931909 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -156.89991793 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -156.92850933 |
Report data
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