GENERAL INFO
| Title: | constrF9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485120 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C16H20AuNP |
| Calculation type: | Geometry optimization Minimum Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | P11 | 2.306945 |
| Au1 | C3 | 2.067784 |
| C2 | C5 | 1.570250 |
| C2 | H14 | 1.085090 |
| C2 | C3 | 1.331883 |
| C3 | C7 | 1.495630 |
| C4 | C5 | 1.452348 |
| C4 | C28 | 1.444386 |
| C4 | C10 | 1.460045 |
| C5 | H25 | 1.085719 |
| C5 | H6 | 1.090028 |
| C7 | H8 | 1.091822 |
| C7 | H9 | 1.093956 |
| C7 | C10 | 1.582432 |
| C10 | H27 | 1.090315 |
| C10 | H26 | 1.086391 |
| P11 | C15 | 1.812125 |
| P11 | C13 | 1.811991 |
| P11 | C12 | 1.811925 |
| C12 | H21 | 1.091724 |
| C12 | H19 | 1.091719 |
| C12 | H20 | 1.092587 |
| C13 | H24 | 1.091705 |
| C13 | H23 | 1.092590 |
| C13 | H22 | 1.091714 |
| C15 | H18 | 1.091730 |
| C15 | H16 | 1.091699 |
| C15 | H17 | 1.092600 |
| C28 | C30 | 1.405193 |
| C28 | C29 | 1.406198 |
| C29 | C31 | 1.379981 |
| C29 | H32 | 1.081560 |
| C30 | C33 | 1.380933 |
| C30 | H34 | 1.081139 |
| C31 | H36 | 1.082618 |
| C31 | C35 | 1.395408 |
| C33 | H37 | 1.082650 |
| C33 | C35 | 1.394553 |
| C35 | C38 | 1.442602 |
| C38 | N39 | 1.148949 |
Solvation input
| CPCM Dielectric | -0.08605079709255Eh |
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 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1153.98966631969074 | Eh |
| Nuclear Repulsion | 1566.78218697265061 | Eh |
| Electronic Energy | -2720.68005701249103 | Eh |
| One Electron Energy | -4717.77350815721547 | Eh |
| Two Electron Energy | 1997.09345114472444 | Eh |
| Potential Energy | -2213.65219611280554 | Eh |
| Kinetic Energy | 1059.66252979311503 | Eh |
| Virial Ratio | 2.08901620456938 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.179569222 | -13.585890659 | -0.406321437 |
| y | 254.200191131 | -254.587574134 | -0.387383004 |
| z | -17.829663523 | 19.795634612 | 1.965971089 |
| μ [Debye] | 5.196845732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1153.98966632 | Eh |
| Dispersion correction | -0.10814611 | Eh |
| Final Single Point Energy | -1154.10013143 | Eh |
| CPCM Dielectric | -0.0860508 | Eh |
| Nuclear Repulsion | 1566.78218697 | Eh |
| Zero point vibrational energy | 0.32068476 | Eh |
| Total enthalpy | -1153.75699507 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03466707 | Eh |
| Rotational entropy | 0.0168853 | Eh |
| Translational entropy | 0.02101484 | Eh |
| Final entropy | 0.07256722 | Eh |
| Final Gibbs free energy | -1153.82956229 | Eh |
Report data
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