GENERAL INFO
| Title: | /high-field_APCI ETN_deprotonate_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495048 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C4H5N4O12 |
| 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 | N13 | 1.251314 |
| O2 | C18 | 1.449514 |
| O2 | N14 | 1.376363 |
| O3 | C19 | 1.393799 |
| O3 | N15 | 1.390398 |
| O4 | C20 | 1.441467 |
| O4 | N16 | 1.373736 |
| O5 | N13 | 1.256412 |
| O6 | N14 | 1.198559 |
| O7 | N13 | 1.227894 |
| O8 | N14 | 1.192864 |
| O9 | N15 | 1.196492 |
| O10 | N16 | 1.200694 |
| O11 | N15 | 1.191410 |
| O12 | N16 | 1.194016 |
| C17 | H21 | 1.085575 |
| C17 | C19 | 1.317674 |
| C17 | C18 | 1.499112 |
| C18 | H22 | 1.088651 |
| C18 | C20 | 1.518006 |
| C19 | H23 | 1.079524 |
| C20 | H24 | 1.090420 |
| C20 | H25 | 1.084870 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1276.76157696702217 | Eh |
| Nuclear Repulsion | 1788.97390515620896 | Eh |
| Electronic Energy | -3065.73547859236214 | Eh |
| One Electron Energy | -5328.35939338810931 | Eh |
| Two Electron Energy | 2262.62391479574717 | Eh |
| Potential Energy | -2549.41300053942268 | Eh |
| Kinetic Energy | 1272.65142357240052 | Eh |
| Virial Ratio | 2.00322959870904 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.782708095 | -1.391816164 | -0.609108069 |
| y | -4.562767911 | 7.006497020 | 2.443729109 |
| z | 1.715837552 | -3.081097215 | -1.365259662 |
| μ [Debye] | 7.281600728 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1276.76157697 | Eh |
| Dispersion correction | -0.0125276 | Eh |
| Final Single Point Energy | -1276.85350591 | Eh |
| Nuclear Repulsion | 1788.97390516 | Eh |
| Zero point vibrational energy | 0.1486722 | Eh |
| Total enthalpy | -1276.68425583 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03243646 | Eh |
| Rotational entropy | 0.01631895 | Eh |
| Translational entropy | 0.02043236 | Eh |
| Final entropy | 0.06918776 | Eh |
| Final Gibbs free energy | -1276.7534436 | Eh |
Report data
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