GENERAL INFO
| Title: | ACN_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216795 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C2H3N |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) TightPNO |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.456049 |
| C1 | N6 | 1.146543 |
| C2 | H3 | 1.088596 |
| C2 | H4 | 1.088581 |
| C2 | H5 | 1.088581 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -131.97898275 | Eh |
| Nuclear Repulsion | 58.73509638 | Eh |
| Electronic Energy | -190.71407914 | Eh |
| One Electron Energy | -293.75306766 | Eh |
| Two Electron Energy | 103.03898852 | Eh |
| Potential Energy | -263.79069701 | Eh |
| Kinetic Energy | 131.81171425 | Eh |
| Virial Ratio | 2.00126900 | |
| DLPNO-CCSD(T) CCSD Energy | -132.50649138 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -132.52981072 | |
| T1 diagnostic | 0.012248427 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.38592 | -2.82410 | 1.56182 |
| y | 1.57249 | -1.01271 | 0.55979 |
| z | 0.00012 | -0.00009 | 0.00002 |
| μ [Debye] | 4.21712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -131.97898275 | Eh |
| Nuclear Repulsion | 58.73509638 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -132.50649138 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -132.52981072 |
Report data
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