GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-30-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472435 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H15N3PAg |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Ag9 | 2.077172 |
| C1 | C2 | 1.397636 |
| C1 | N5 | 1.362009 |
| C2 | N3 | 1.365456 |
| C2 | C11 | 1.466128 |
| N3 | N4 | 1.283308 |
| N4 | N5 | 1.341785 |
| N5 | C6 | 1.443737 |
| C6 | H7 | 1.102071 |
| C6 | H8 | 1.100541 |
| C6 | C22 | 1.506186 |
| Ag9 | P10 | 2.379541 |
| P10 | H34 | 1.416543 |
| P10 | H33 | 1.418031 |
| P10 | H35 | 1.415776 |
| C11 | C13 | 1.402366 |
| C11 | C12 | 1.403860 |
| C12 | C14 | 1.391221 |
| C12 | H15 | 1.091465 |
| C13 | H17 | 1.093536 |
| C13 | C16 | 1.391704 |
| C14 | H19 | 1.093131 |
| C14 | C18 | 1.395076 |
| C16 | C18 | 1.394698 |
| C16 | H20 | 1.093224 |
| C18 | H21 | 1.092710 |
| C22 | C24 | 1.401145 |
| C22 | C23 | 1.398166 |
| C23 | H26 | 1.093649 |
| C23 | C25 | 1.396574 |
| C24 | H28 | 1.093034 |
| C24 | C27 | 1.391553 |
| C25 | H30 | 1.093141 |
| C25 | C29 | 1.393505 |
| C27 | C29 | 1.397074 |
| C27 | H31 | 1.092611 |
| C29 | H32 | 1.092911 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.40281205 | Eh |
| Nuclear Repulsion | 1701.05089633 | Eh |
| Electronic Energy | -2932.45370838 | Eh |
| One Electron Energy | -5121.73029578 | Eh |
| Two Electron Energy | 2189.27658740 | Eh |
| Potential Energy | -2363.25624139 | Eh |
| Kinetic Energy | 1131.85342933 | Eh |
| Virial Ratio | 2.08795254 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.32664 | -36.55193 | -3.22529 |
| y | -57.93431 | 59.81823 | 1.88392 |
| z | -23.28786 | 25.53495 | 2.24709 |
| μ [Debye] | 11.07974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.40281205 | Eh |
| Dispersion correction | -0.04782296 | Eh |
| Final Single Point Energy | -1231.58117184 | Eh |
| Nuclear Repulsion | 1701.05089633 | Eh |
| Zero point vibrational energy | 0.26795922 | Eh |
| Total enthalpy | -1231.29305746 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0297611 | Eh |
| Rotational entropy | 0.01644882 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06695746 | Eh |
| Final Gibbs free energy | -1231.36001492 | Eh |
Report data
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