GENERAL INFO
| Title: | C_12_R_1_12_R_1_12_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486825 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4N2 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.227797 |
| N1 | H4 | 1.044011 |
| N1 | H5 | 1.044038 |
| C2 | N3 | 1.227781 |
| N3 | H6 | 1.044049 |
| N3 | H7 | 1.043987 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -148.77790855 | Eh |
| Nuclear Repulsion | 73.23030502 | Eh |
| Electronic Energy | -222.00821357 | Eh |
| One Electron Energy | -332.66007221 | Eh |
| Two Electron Energy | 110.65185864 | Eh |
| Potential Energy | -297.11439802 | Eh |
| Kinetic Energy | 148.33648947 | Eh |
| Virial Ratio | 2.00297580 | |
| MP2 Energy | -149.05859557 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00011 | -0.00002 | -0.00013 |
| y | -0.00030 | 0.00024 | -0.00006 |
| z | -0.00053 | 0.00016 | -0.00037 |
| μ [Debye] | 0.00100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -148.77790855 | Eh |
| Dispersion correction | -0.00179205 | Eh |
| Final Single Point Energy | -149.06038762 | Eh |
| Nuclear Repulsion | 73.23030502 | Eh |
| MP2 Energy | -149.05859557 | Eh |
Report data
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