GENERAL INFO
| Title: | Py_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292098 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C5H5N |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.387571 |
| C1 | C2 | 1.386864 |
| C1 | H7 | 1.081434 |
| C2 | C3 | 1.386752 |
| C2 | H8 | 1.082206 |
| C3 | C4 | 1.387701 |
| C3 | H9 | 1.081452 |
| C4 | N5 | 1.328058 |
| C4 | H10 | 1.084675 |
| N5 | C6 | 1.327978 |
| C6 | H11 | 1.084624 |
Solvation input
| CPCM Dielectric | -0.00896695Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -246.78742226 | Eh |
| Nuclear Repulsion | 207.15370643 | Eh |
| Electronic Energy | -453.94112869 | Eh |
| One Electron Energy | -743.22740314 | Eh |
| Two Electron Energy | 289.28627445 | Eh |
| Potential Energy | -493.27504313 | Eh |
| Kinetic Energy | 246.48762087 | Eh |
| Virial Ratio | 2.00121629 | |
| DLPNO-CCSD(T) CCSD Energy | -247.79945236 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -247.85052914 | |
| T1 diagnostic | 0.011059664 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.27810 | 0.12168 | -0.15643 |
| y | 2.15536 | -0.94307 | 1.21229 |
| z | 0.28528 | -0.12473 | 0.16055 |
| μ [Debye] | 3.13362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -246.78742226 | Eh |
| Final Single Point Energy | -247.85052914 | |
| CPCM Dielectric | -0.00896695 | Eh |
| Nuclear Repulsion | 207.15370643 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -247.79945236 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -247.85052914 |
Report data
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