GENERAL INFO
| Title: | DIBipy-chelation-TS_MeCN_optts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292189 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C15H20N4 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.453220 |
| C1 | H21 | 1.091314 |
| C1 | H20 | 1.088020 |
| C1 | H22 | 1.087481 |
| N2 | C3 | 1.453942 |
| N2 | C4 | 1.342266 |
| C3 | H23 | 1.090552 |
| C3 | H24 | 1.088546 |
| C3 | H25 | 1.086076 |
| C4 | N16 | 1.487681 |
| C4 | N17 | 1.353518 |
| N5 | C10 | 1.327946 |
| N5 | C6 | 1.321003 |
| C6 | C7 | 1.387329 |
| C6 | H26 | 1.081624 |
| C7 | C8 | 1.386315 |
| C7 | H27 | 1.080231 |
| C8 | C9 | 1.389742 |
| C8 | H28 | 1.081080 |
| C9 | C10 | 1.378801 |
| C9 | H29 | 1.080808 |
| C10 | C11 | 1.455404 |
| C11 | C12 | 1.375355 |
| C11 | N16 | 1.347536 |
| C12 | C13 | 1.387778 |
| C12 | H30 | 1.080372 |
| C13 | C14 | 1.388914 |
| C13 | H31 | 1.081133 |
| C14 | C15 | 1.374424 |
| C14 | H32 | 1.079538 |
| C15 | N16 | 1.340016 |
| C15 | H33 | 1.081121 |
| N17 | C18 | 1.461704 |
| N17 | C19 | 1.457842 |
| C18 | H34 | 1.092702 |
| C18 | H36 | 1.088161 |
| C18 | H35 | 1.084309 |
| C19 | H37 | 1.094160 |
| C19 | H39 | 1.087156 |
| C19 | H38 | 1.086074 |
Solvation input
| CPCM Dielectric | -0.24662454Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -800.57989214 | Eh |
| Nuclear Repulsion | 1554.52882180 | Eh |
| Electronic Energy | -2355.10871394 | Eh |
| One Electron Energy | -4131.14428282 | Eh |
| Two Electron Energy | 1776.03556888 | Eh |
| Potential Energy | -1594.87551208 | Eh |
| Kinetic Energy | 794.29561994 | Eh |
| Virial Ratio | 2.00791175 | |
| Dispersion correction | -0.031244111 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.35783 | 11.95663 | 0.59879 |
| y | -0.49817 | 0.02274 | -0.47543 |
| z | 2.77348 | -2.99669 | -0.22321 |
| μ [Debye] | 2.02454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -800.57989214 | Eh |
| Final Single Point Energy | -800.54010751 | |
| CPCM Dielectric | -0.24662454 | Eh |
| Nuclear Repulsion | 1554.5288218 | Eh |
| Zero point vibrational energy | 0.34592434 | Eh |
| Dispersion correction | -0.031244111 | Eh |
| Total enthalpy | -800.17671542 | Eh |
| Final Gibbs free energy | -800.23604475 | Eh |
Report data
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