GENERAL INFO
| Title: | /high-field_APCI RDX_radical-anion_C5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495047 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C3H6N6O6 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | N10 | 1.216763 |
| O2 | N11 | 1.219461 |
| O3 | N12 | 1.218149 |
| O4 | N10 | 1.224124 |
| O5 | N11 | 1.227413 |
| O6 | N12 | 1.218359 |
| N7 | N10 | 1.351564 |
| N7 | C13 | 1.452647 |
| N7 | C14 | 1.500205 |
| N8 | N11 | 1.339406 |
| N8 | C13 | 1.442632 |
| N8 | C15 | 1.491393 |
| N9 | C14 | 1.396111 |
| N9 | C15 | 1.400594 |
| C13 | H16 | 1.102627 |
| C13 | H17 | 1.082120 |
| C14 | H19 | 1.087915 |
| C14 | H18 | 1.107698 |
| C15 | H20 | 1.087297 |
| C15 | H21 | 1.107331 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -897.54282029702438 | Eh |
| Nuclear Repulsion | 1143.14244775650809 | Eh |
| Electronic Energy | -2040.68526771506367 | Eh |
| One Electron Energy | -3516.39472166393261 | Eh |
| Two Electron Energy | 1475.70945394886894 | Eh |
| Potential Energy | -1791.99479418057444 | Eh |
| Kinetic Energy | 894.45197388354995 | Eh |
| Virial Ratio | 2.00345557559681 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -897.5428203 | Eh |
| Dispersion correction | -0.00976013 | Eh |
| Final Single Point Energy | -897.58931616 | Eh |
| Nuclear Repulsion | 1143.14244776 | Eh |
| <S^2> | 0.772 | (expected value: 0.75) |
Report data
This HTML file
