GENERAL INFO
| Title: | constrD9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484848 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C16H23LiN2O4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C4 | 1.452136 |
| N1 | O2 | 1.386014 |
| N1 | C3 | 1.449040 |
| C3 | C14 | 1.544007 |
| C3 | H5 | 1.101083 |
| C3 | C6 | 1.527233 |
| C4 | H7 | 1.101482 |
| C4 | H9 | 1.102303 |
| C4 | H8 | 1.110298 |
| C6 | H10 | 1.102023 |
| C6 | H11 | 1.101550 |
| C6 | H12 | 1.100106 |
| C13 | C14 | 1.333091 |
| C13 | O15 | 1.180686 |
| C14 | C35 | 1.478358 |
| Li16 | O2 | 1.799674 |
| Li16 | O18 | 1.909936 |
| Li16 | O15 | 2.213866 |
| Li16 | O17 | 1.923563 |
| O17 | C19 | 1.416283 |
| O17 | C23 | 1.416608 |
| O18 | C31 | 1.418148 |
| O18 | C27 | 1.414196 |
| C19 | H21 | 1.104692 |
| C19 | H20 | 1.104449 |
| C19 | H22 | 1.098195 |
| C23 | H25 | 1.099145 |
| C23 | H26 | 1.104655 |
| C23 | H24 | 1.104552 |
| C27 | H30 | 1.105086 |
| C27 | H29 | 1.098804 |
| C27 | H28 | 1.104849 |
| C31 | H33 | 1.099044 |
| C31 | H34 | 1.104882 |
| C31 | H32 | 1.104922 |
| C35 | C37 | 1.413713 |
| C35 | C36 | 1.409213 |
| C36 | C38 | 1.391443 |
| C36 | H39 | 1.091096 |
| C37 | H41 | 1.094194 |
| C37 | C40 | 1.386655 |
| C38 | H44 | 1.092875 |
| C38 | C42 | 1.401850 |
| C40 | H43 | 1.092821 |
| C40 | C42 | 1.405509 |
| C42 | C45 | 1.441185 |
| C45 | N46 | 1.158759 |
Solvation input
| CPCM Dielectric | -0.02978090643704Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| Li | 1.8200 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1041.02615504611913 | Eh |
| Nuclear Repulsion | 1876.88088452756233 | Eh |
| Electronic Energy | -2917.87705217137500 | Eh |
| One Electron Energy | -5145.05457813530029 | Eh |
| Two Electron Energy | 2227.17752596392529 | Eh |
| Potential Energy | -2070.02630286884050 | Eh |
| Kinetic Energy | 1029.00014782272115 | Eh |
| Virial Ratio | 2.01168708017083 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.555439317 | -26.338797979 | 4.216641338 |
| y | -0.987401635 | -0.934361728 | -1.921763363 |
| z | -8.637284294 | 7.839084671 | -0.798199622 |
| μ [Debye] | 11.951955091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1041.02615505 | Eh |
| Dispersion correction | -0.09692964 | Eh |
| Final Single Point Energy | -1041.12947807 | Eh |
| CPCM Dielectric | -0.02978091 | Eh |
| Nuclear Repulsion | 1876.88088453 | Eh |
| Zero point vibrational energy | 0.37606889 | Eh |
| Total enthalpy | -1040.7256531 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04423063 | Eh |
| Rotational entropy | 0.01670728 | Eh |
| Translational entropy | 0.02049317 | Eh |
| Final entropy | 0.08143108 | Eh |
| Final Gibbs free energy | -1040.80708418 | Eh |
Report data
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