GENERAL INFO
| Title: | /Carbocations/DLPNO-CCSDT Isopropylium |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197838 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C3H7 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.432644 |
| C1 | H3 | 1.114719 |
| C1 | H4 | 1.092005 |
| C1 | H2 | 1.086720 |
| C5 | C7 | 1.432644 |
| C5 | H6 | 1.091242 |
| C7 | H10 | 1.114719 |
| C7 | H9 | 1.092005 |
| C7 | H8 | 1.086720 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -117.42879288 | Eh |
| Nuclear Repulsion | 77.07764509 | Eh |
| Electronic Energy | -194.50643797 | Eh |
| One Electron Energy | -303.16658718 | Eh |
| Two Electron Energy | 108.66014921 | Eh |
| Potential Energy | -234.79147273 | Eh |
| Kinetic Energy | 117.36267985 | Eh |
| Virial Ratio | 2.00056332 | |
| DLPNO-CCSD(T) CCSD Energy | -117.95674406 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -117.97563283 | |
| T1 diagnostic | 0.014336102 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00000 | 0.00000 | -0.00000 |
| y | -0.41493 | 0.79068 | 0.37575 |
| z | -0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.95509 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -117.42879288 | Eh |
| Nuclear Repulsion | 77.07764509 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -117.95674406 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -117.97563283 |
Report data
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