GENERAL INFO
| Title: | C_19_R_1_19_R_1_19_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486909 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C3H8N2 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H7 | 1.035075 |
| N1 | H6 | 1.035049 |
| N1 | C2 | 1.236655 |
| C2 | N3 | 1.217894 |
| N3 | H8 | 1.037236 |
| N3 | C4 | 1.603190 |
| C4 | C5 | 1.492143 |
| C4 | H10 | 1.091691 |
| C4 | H9 | 1.091622 |
| C5 | H11 | 1.090062 |
| C5 | H12 | 1.094367 |
| C5 | H13 | 1.090069 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -227.20527725 | Eh |
| Nuclear Repulsion | 176.60850564 | Eh |
| Electronic Energy | -403.81378289 | Eh |
| One Electron Energy | -638.40398339 | Eh |
| Two Electron Energy | 234.59020049 | Eh |
| Potential Energy | -453.76903292 | Eh |
| Kinetic Energy | 226.56375567 | Eh |
| Virial Ratio | 2.00283153 | |
| MP2 Energy | -227.66680611 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.59658 | 5.65227 | 2.05568 |
| y | 1.38851 | -1.60164 | -0.21313 |
| z | 1.04599 | -1.27053 | -0.22453 |
| μ [Debye] | 5.28405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -227.20527725 | Eh |
| Dispersion correction | -0.0049262 | Eh |
| Final Single Point Energy | -227.67173231 | Eh |
| Nuclear Repulsion | 176.60850564 | Eh |
| MP2 Energy | -227.66680611 | Eh |
Report data
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