GENERAL INFO
| Title: | constrF19 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485115 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H18AuN3O2P |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | P11 | 2.308607 |
| Au1 | C3 | 2.058513 |
| C2 | C5 | 1.554987 |
| C2 | C3 | 1.341072 |
| C2 | H14 | 1.083093 |
| C3 | C7 | 1.512449 |
| C4 | C28 | 1.464330 |
| C4 | C5 | 1.434532 |
| C4 | C10 | 1.477833 |
| C5 | H25 | 1.084552 |
| C5 | H6 | 1.090917 |
| C7 | H9 | 1.089272 |
| C7 | H8 | 1.098326 |
| C7 | C10 | 1.542064 |
| C10 | H26 | 1.088203 |
| C10 | H27 | 1.100435 |
| P11 | C12 | 1.811352 |
| P11 | C15 | 1.811238 |
| P11 | C13 | 1.811381 |
| C12 | H21 | 1.091661 |
| C12 | H19 | 1.091652 |
| C12 | H20 | 1.092554 |
| C13 | H24 | 1.091678 |
| C13 | H23 | 1.092525 |
| C13 | H22 | 1.091663 |
| C15 | H17 | 1.092538 |
| C15 | H18 | 1.091658 |
| C15 | H16 | 1.091677 |
| C28 | C30 | 1.396226 |
| C28 | C29 | 1.394922 |
| C29 | H32 | 1.081766 |
| C29 | C31 | 1.391131 |
| C30 | C33 | 1.388979 |
| C30 | H34 | 1.081482 |
| C31 | C39 | 1.440529 |
| C31 | C35 | 1.389021 |
| C33 | C35 | 1.390956 |
| C33 | C41 | 1.440588 |
| C35 | N36 | 1.475323 |
| N36 | O38 | 1.211269 |
| N36 | O37 | 1.211383 |
| C39 | N40 | 1.147584 |
| C41 | N42 | 1.147590 |
Solvation input
| CPCM Dielectric | -0.11316678388825Eh |
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 | -1450.85819463545477 | Eh |
| Nuclear Repulsion | 2195.19383107284739 | Eh |
| Electronic Energy | -3645.93622877004736 | Eh |
| One Electron Energy | -6369.64109067114805 | Eh |
| Two Electron Energy | 2723.70486190110068 | Eh |
| Potential Energy | -2806.42135914983737 | Eh |
| Kinetic Energy | 1355.56316451438261 | Eh |
| Virial Ratio | 2.07029921778319 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.152695185 | -21.641942095 | -0.489246910 |
| y | 373.160036273 | -378.005947410 | -4.845911138 |
| z | -14.982621478 | 17.893251238 | 2.910629760 |
| μ [Debye] | 14.422096200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1450.85819464 | Eh |
| Dispersion correction | -0.12101318 | Eh |
| Final Single Point Energy | -1450.98433046 | Eh |
| CPCM Dielectric | -0.11316678 | Eh |
| Nuclear Repulsion | 2195.19383107 | Eh |
| Zero point vibrational energy | 0.32050052 | Eh |
| Total enthalpy | -1450.63763893 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04111552 | Eh |
| Rotational entropy | 0.01753051 | Eh |
| Translational entropy | 0.02121783 | Eh |
| Final entropy | 0.07986386 | Eh |
| Final Gibbs free energy | -1450.71750279 | Eh |
Report data
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