GENERAL INFO
| Title: | /Gas-phase/CCSDT-F12 H2C2O2_+_NH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477125 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | C2H5NO2 |
| Calculation type: | Geometry optimization |
| Method: | CCSD(T)-F12 |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.090544 |
| C1 | H4 | 1.090625 |
| C1 | O6 | 1.561383 |
| C1 | C2 | 1.442842 |
| C2 | O6 | 1.338565 |
| C2 | O5 | 1.199574 |
| N7 | H8 | 1.022319 |
| N7 | H9 | 1.022368 |
| N7 | H10 | 1.024938 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -282.87432783 | Eh |
| Nuclear Repulsion | 166.71744762 | Eh |
| Electronic Energy | -449.59177546 | Eh |
| One Electron Energy | -716.95722263 | Eh |
| Two Electron Energy | 267.36544717 | Eh |
| Potential Energy | -565.07790866 | Eh |
| Kinetic Energy | 282.20358083 | Eh |
| Virial Ratio | 2.00237682 | |
| T1 diagnostic | 0.015798170 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.50569 | -1.61092 | -0.10523 |
| y | 6.46177 | -5.34898 | 1.11279 |
| z | -4.87197 | 4.38012 | -0.49185 |
| μ [Debye] | 3.10400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -282.87432783 | Eh |
| Final Single Point Energy | -284.05404678 | Eh |
| Nuclear Repulsion | 166.71744762 | Eh |
Report data
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