GENERAL INFO
| Title: | constrF14 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485113 |
| 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 | 2.306674 |
| Au1 | C3 | 2.067981 |
| C2 | H14 | 1.085276 |
| C2 | C3 | 1.331177 |
| C2 | C5 | 1.572185 |
| C3 | C7 | 1.494336 |
| C4 | C5 | 1.451294 |
| C4 | C28 | 1.450331 |
| C4 | C10 | 1.455193 |
| C5 | H6 | 1.089469 |
| C5 | H25 | 1.085402 |
| C7 | H9 | 1.093561 |
| C7 | H8 | 1.091659 |
| C7 | C10 | 1.591137 |
| C10 | H27 | 1.089411 |
| C10 | H26 | 1.085816 |
| P11 | C15 | 1.811930 |
| P11 | C13 | 1.812092 |
| P11 | C12 | 1.811847 |
| C12 | H21 | 1.091705 |
| C12 | H19 | 1.091689 |
| C12 | H20 | 1.092619 |
| C13 | H23 | 1.092594 |
| C13 | H22 | 1.091704 |
| C13 | H24 | 1.091767 |
| C15 | H17 | 1.092591 |
| C15 | H16 | 1.091703 |
| C15 | H18 | 1.091763 |
| C28 | C30 | 1.405545 |
| C28 | C29 | 1.403048 |
| C29 | C31 | 1.384147 |
| C29 | H32 | 1.080908 |
| C30 | H34 | 1.081431 |
| C30 | C33 | 1.380444 |
| C31 | H36 | 1.080907 |
| C31 | C35 | 1.382593 |
| C33 | H37 | 1.080939 |
| C33 | C35 | 1.386273 |
| C35 | N38 | 1.482802 |
| N38 | O39 | 1.214454 |
| N38 | O40 | 1.214498 |
Solvation input
| CPCM Dielectric | -0.08294254468425Eh |
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 | -1266.29774427865891 | Eh |
| Nuclear Repulsion | 1744.56204853371923 | Eh |
| Electronic Energy | -3010.77016903940876 | Eh |
| One Electron Energy | -5227.24589156508046 | Eh |
| Two Electron Energy | 2216.47572252567170 | Eh |
| Potential Energy | -2438.03836687792682 | Eh |
| Kinetic Energy | 1171.74062259926768 | Eh |
| Virial Ratio | 2.08069799736877 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.148513848 | 4.122586008 | -0.025927840 |
| y | 291.347385660 | -292.524697907 | -1.177312246 |
| z | -18.831459318 | 21.016005060 | 2.184545743 |
| μ [Debye] | 6.308052606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1266.29774428 | Eh |
| Dispersion correction | -0.10933368 | Eh |
| Final Single Point Energy | -1266.40884605 | Eh |
| CPCM Dielectric | -0.08294254 | Eh |
| Nuclear Repulsion | 1744.56204853 | Eh |
| Zero point vibrational energy | 0.32478253 | Eh |
| Total enthalpy | -1266.06085572 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03580571 | Eh |
| Rotational entropy | 0.01708239 | Eh |
| Translational entropy | 0.02107582 | Eh |
| Final entropy | 0.07396393 | Eh |
| Final Gibbs free energy | -1266.13481964 | Eh |
Report data
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