GENERAL INFO
| Title: | /high-field_APCI ETN_radical-anion_C105 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495053 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C4H6N4O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C17 | 1.445969 |
| O1 | N13 | 1.379809 |
| O2 | C18 | 1.447504 |
| O2 | N14 | 1.373289 |
| O3 | N15 | 1.373697 |
| O3 | C19 | 1.439808 |
| O4 | C20 | 1.350880 |
| O5 | N13 | 1.192860 |
| O6 | N14 | 1.195701 |
| O7 | N13 | 1.197702 |
| O8 | N14 | 1.199278 |
| O9 | N15 | 1.193329 |
| O10 | N16 | 1.218066 |
| O11 | N15 | 1.201003 |
| O12 | N16 | 1.199939 |
| C17 | H21 | 1.091276 |
| C17 | C19 | 1.517049 |
| C17 | C18 | 1.517024 |
| C18 | H22 | 1.086233 |
| C18 | C20 | 1.544867 |
| C19 | H24 | 1.089841 |
| C19 | H23 | 1.085808 |
| C20 | H26 | 1.107427 |
| C20 | H25 | 1.106841 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1277.35831822470300 | Eh |
| Nuclear Repulsion | 1804.93519645149718 | Eh |
| Electronic Energy | -3082.29351747579813 | Eh |
| One Electron Energy | -5363.00681457472456 | Eh |
| Two Electron Energy | 2280.71329709892643 | Eh |
| Potential Energy | -2550.56951228336766 | Eh |
| Kinetic Energy | 1273.21119405866466 | Eh |
| Virial Ratio | 2.00325721623042 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.188951305 | 7.678469765 | 1.489518460 |
| y | 2.796961413 | -4.055448997 | -1.258487584 |
| z | 1.434452394 | -1.912242399 | -0.477790006 |
| μ [Debye] | 5.103092035 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1277.35831822 | Eh |
| Dispersion correction | -0.01420821 | Eh |
| Final Single Point Energy | -1277.43831156 | Eh |
| Nuclear Repulsion | 1804.93519645 | Eh |
| Zero point vibrational energy | 0.15893513 | Eh |
| <S^2> | 0.767 | (expected value: 0.75) |
| Total enthalpy | -1277.25874818 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03179014 | Eh |
| Rotational entropy | 0.01615688 | Eh |
| Translational entropy | 0.02043709 | Eh |
| Final entropy | 0.06903856 | Eh |
| Final Gibbs free energy | -1277.32778674 | Eh |
Report data
This HTML file
