GENERAL INFO
| Title: | C_13_P_1_13_O_P_1_13_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486834 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H6N2O |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.380226 |
| N1 | H7 | 1.005692 |
| N1 | H6 | 1.005509 |
| C2 | O5 | 1.210753 |
| C2 | N3 | 1.370069 |
| N3 | H8 | 1.005399 |
| N3 | C4 | 1.442293 |
| C4 | H9 | 1.088378 |
| C4 | H11 | 1.087362 |
| C4 | H10 | 1.092898 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -263.90349087 | Eh |
| Nuclear Repulsion | 183.56844133 | Eh |
| Electronic Energy | -447.47193221 | Eh |
| One Electron Energy | -722.62432985 | Eh |
| Two Electron Energy | 275.15239765 | Eh |
| Potential Energy | -527.12870832 | Eh |
| Kinetic Energy | 263.22521745 | Eh |
| Virial Ratio | 2.00257678 | |
| MP2 Energy | -264.41961868 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.66508 | 2.83292 | 0.16784 |
| y | 0.76354 | -0.45327 | 0.31027 |
| z | 3.08782 | -1.57356 | 1.51426 |
| μ [Debye] | 3.95200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -263.90349087 | Eh |
| Dispersion correction | -0.00409064 | Eh |
| Final Single Point Energy | -264.42370932 | Eh |
| Nuclear Repulsion | 183.56844133 | Eh |
| MP2 Energy | -264.41961868 | Eh |
Report data
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