GENERAL INFO
| Title: | /ORCA_calculations A1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197987 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C5H6N5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.396820 |
| C1 | N4 | 1.358379 |
| C1 | N9 | 1.345936 |
| C2 | C12 | 1.398458 |
| C2 | N7 | 1.369361 |
| C3 | N4 | 1.380421 |
| C3 | N7 | 1.307966 |
| C3 | H6 | 1.078010 |
| N4 | H5 | 1.009394 |
| C8 | N10 | 1.379032 |
| C8 | N9 | 1.292953 |
| C8 | H11 | 1.081092 |
| N10 | C12 | 1.366679 |
| N10 | H16 | 1.011074 |
| C12 | N13 | 1.326515 |
| N13 | H14 | 1.008992 |
| N13 | H15 | 1.006029 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -467.62094767 | Eh |
| Nuclear Repulsion | 516.75782032 | Eh |
| Electronic Energy | -984.37876799 | Eh |
| One Electron Energy | -1644.84907545 | Eh |
| Two Electron Energy | 660.47030745 | Eh |
| Potential Energy | -933.14398162 | Eh |
| Kinetic Energy | 465.52303395 | Eh |
| Virial Ratio | 2.00450657 | |
| Dispersion correction | -0.028815565 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.67880 | 1.26196 | -1.41684 |
| y | -1.34007 | 1.20674 | -0.13334 |
| z | -0.07670 | 0.04155 | -0.03515 |
| μ [Debye] | 3.61834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -467.62094767 | Eh |
| Nuclear Repulsion | 516.75782032 | Eh |
| Zero point vibrational energy | 0.12554527 | Eh |
| Dispersion correction | -0.028815565 | Eh |
Report data
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