GENERAL INFO
| Title: | /high-field_APCI PETN_deprotonate_C12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495038 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C5H7N4O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C18 | 1.206594 |
| O2 | N14 | 1.396437 |
| O2 | C19 | 1.427271 |
| O3 | C20 | 1.434673 |
| O3 | N15 | 1.386818 |
| O4 | C21 | 1.456047 |
| O4 | N16 | 1.366573 |
| O5 | N13 | 1.257627 |
| O6 | N14 | 1.191404 |
| O7 | N15 | 1.196194 |
| O8 | N16 | 1.196495 |
| O9 | N13 | 1.235365 |
| O10 | N14 | 1.190235 |
| O11 | N15 | 1.190548 |
| O12 | N16 | 1.199102 |
| C17 | C18 | 1.544665 |
| C17 | C20 | 1.541086 |
| C17 | C21 | 1.523867 |
| C17 | C19 | 1.534119 |
| C18 | H22 | 1.097421 |
| C19 | H24 | 1.090605 |
| C19 | H23 | 1.087408 |
| C20 | H26 | 1.088204 |
| C20 | H25 | 1.088012 |
| C21 | H28 | 1.089015 |
| C21 | H27 | 1.083053 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1316.14347366033212 | Eh |
| Nuclear Repulsion | 1983.96338353883061 | Eh |
| Electronic Energy | -3300.10685701051125 | Eh |
| One Electron Energy | -5772.99905229566048 | Eh |
| Two Electron Energy | 2472.89219528514923 | Eh |
| Potential Energy | -2628.03716033977253 | Eh |
| Kinetic Energy | 1311.89368667944018 | Eh |
| Virial Ratio | 2.00323942940197 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.702284650 | -1.740591287 | -0.038306637 |
| y | 3.556312838 | 0.023518392 | 3.579831230 |
| z | 2.070889602 | -2.142483553 | -0.071593950 |
| μ [Debye] | 9.101548216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1316.14347366 | Eh |
| Dispersion correction | -0.01695117 | Eh |
| Final Single Point Energy | -1316.19800105 | Eh |
| Nuclear Repulsion | 1983.96338354 | Eh |
| Zero point vibrational energy | 0.17645613 | Eh |
| Total enthalpy | -1315.99956904 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03393273 | Eh |
| Rotational entropy | 0.01629399 | Eh |
| Translational entropy | 0.02049685 | Eh |
| Final entropy | 0.07072357 | Eh |
| Final Gibbs free energy | -1316.07029261 | Eh |
Report data
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