GENERAL INFO
| Title: | C_2_P_1_2_O_P_1_2_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487050 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H4O |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.498717 |
| C1 | H4 | 1.108341 |
| C1 | O3 | 1.198759 |
| C2 | H7 | 1.092259 |
| C2 | H5 | 1.087351 |
| C2 | H6 | 1.092134 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -153.43373456 | Eh |
| Nuclear Repulsion | 69.94688540 | Eh |
| Electronic Energy | -223.38061996 | Eh |
| One Electron Energy | -346.47835996 | Eh |
| Two Electron Energy | 123.09774000 | Eh |
| Potential Energy | -306.46492887 | Eh |
| Kinetic Energy | 153.03119430 | Eh |
| Virial Ratio | 2.00263045 | |
| MP2 Energy | -153.73258581 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.02671 | 3.08827 | -0.93844 |
| y | 1.83366 | -1.06903 | 0.76462 |
| z | -0.15995 | 0.20556 | 0.04561 |
| μ [Debye] | 3.07903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -153.43373456 | Eh |
| Dispersion correction | -0.00186218 | Eh |
| Final Single Point Energy | -153.734448 | Eh |
| Nuclear Repulsion | 69.9468854 | Eh |
| MP2 Energy | -153.73258581 | Eh |
Report data
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