GENERAL INFO
| Title: | alt-constrF14 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485105 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H20AuNO2P |
| Calculation type: | Geometry optimization Minimum Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | P11 | 2.306585 |
| Au1 | C3 | 2.068106 |
| C2 | H14 | 1.085314 |
| C2 | C3 | 1.330357 |
| C2 | C5 | 1.567457 |
| C3 | C7 | 1.495336 |
| C4 | C5 | 1.454581 |
| C4 | C28 | 1.447884 |
| C4 | C10 | 1.451860 |
| C5 | H6 | 1.090906 |
| C5 | H25 | 1.085770 |
| C7 | H9 | 1.093495 |
| C7 | H8 | 1.091642 |
| C7 | C10 | 1.594739 |
| C10 | H27 | 1.089180 |
| C10 | H26 | 1.085864 |
| P11 | C15 | 1.812051 |
| P11 | C13 | 1.812134 |
| P11 | C12 | 1.812049 |
| C12 | H21 | 1.091721 |
| C12 | H19 | 1.091698 |
| C12 | H20 | 1.092629 |
| C13 | H23 | 1.092599 |
| C13 | H22 | 1.091713 |
| C13 | H24 | 1.091760 |
| C15 | H17 | 1.092596 |
| C15 | H16 | 1.091710 |
| C15 | H18 | 1.091768 |
| C28 | C30 | 1.405801 |
| C28 | C29 | 1.403997 |
| C29 | C31 | 1.383478 |
| C29 | H32 | 1.080904 |
| C30 | H34 | 1.081249 |
| C30 | C33 | 1.380745 |
| C31 | H36 | 1.080891 |
| C31 | C35 | 1.383064 |
| C33 | H37 | 1.080918 |
| C33 | C35 | 1.385844 |
| C35 | N38 | 1.483410 |
| N38 | O39 | 1.214333 |
| N38 | O40 | 1.214329 |
Solvation input
| CPCM Dielectric | -0.08325586170567Eh |
Parameters: |
|
| Epsilon | 8.9300 |
| Refrac | 1.4242 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Au | 2.1700 |
| C | 1.8500 |
| H | 1.2000 |
| P | 2.1200 |
| N | 1.8900 |
| O | 2.1140 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1266.29863835252490 | Eh |
| Nuclear Repulsion | 1737.33975553202117 | Eh |
| Electronic Energy | -3003.54844597776992 | Eh |
| One Electron Energy | -5212.74004927367878 | Eh |
| Two Electron Energy | 2209.19160329590886 | Eh |
| Potential Energy | -2438.36518633940796 | Eh |
| Kinetic Energy | 1172.06654798688328 | Eh |
| Virial Ratio | 2.08039824234169 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.770981592 | 2.710062145 | -0.060919447 |
| y | 294.038786903 | -295.071402392 | -1.032615489 |
| z | -16.650901520 | 18.789892404 | 2.138990884 |
| μ [Debye] | 6.039264940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1266.29863835 | Eh |
| Dispersion correction | -0.1092793 | Eh |
| Final Single Point Energy | -1266.40885614 | Eh |
| CPCM Dielectric | -0.08325586 | Eh |
| Nuclear Repulsion | 1737.33975553 | Eh |
| Zero point vibrational energy | 0.32487522 | Eh |
| Total enthalpy | -1266.06085837 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03543838 | Eh |
| Rotational entropy | 0.01708525 | Eh |
| Translational entropy | 0.02107582 | Eh |
| Final entropy | 0.07359946 | Eh |
| Final Gibbs free energy | -1266.13445782 | Eh |
Report data
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