GENERAL INFO
| Title: | alt-constrF19 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485107 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H18AuN3O2P |
| Calculation type: | Geometry optimization Minimum Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Au1 | C3 | 2.070044 |
| Au1 | P11 | 2.305728 |
| C2 | C5 | 1.573787 |
| C2 | C3 | 1.328171 |
| C2 | H14 | 1.084723 |
| C3 | C7 | 1.489958 |
| C4 | C5 | 1.446872 |
| C4 | C28 | 1.459944 |
| C4 | C10 | 1.443671 |
| C5 | H25 | 1.086175 |
| C5 | H6 | 1.090292 |
| C7 | H9 | 1.092902 |
| C7 | H8 | 1.091332 |
| C7 | C10 | 1.610651 |
| C10 | H27 | 1.088569 |
| C10 | H26 | 1.086041 |
| P11 | C12 | 1.811490 |
| P11 | C15 | 1.811766 |
| P11 | C13 | 1.811497 |
| C12 | H20 | 1.092595 |
| C12 | H19 | 1.091676 |
| C12 | H21 | 1.091667 |
| C13 | H24 | 1.091669 |
| C13 | H23 | 1.092606 |
| C13 | H22 | 1.091685 |
| C15 | H16 | 1.091699 |
| C15 | H18 | 1.091678 |
| C15 | H17 | 1.092587 |
| C28 | C30 | 1.398322 |
| C28 | C29 | 1.395860 |
| C29 | H32 | 1.081019 |
| C29 | C31 | 1.391235 |
| C30 | H34 | 1.081594 |
| C30 | C33 | 1.388084 |
| C31 | C39 | 1.440415 |
| C31 | C35 | 1.388406 |
| C33 | C41 | 1.440711 |
| C33 | C35 | 1.391547 |
| C35 | N36 | 1.475197 |
| N36 | O38 | 1.210974 |
| N36 | O37 | 1.211081 |
| C39 | N40 | 1.147517 |
| C41 | N42 | 1.147528 |
Solvation input
| CPCM Dielectric | -0.11346845668564Eh |
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 | -1450.85878874981358 | Eh |
| Nuclear Repulsion | 2182.71020273381691 | Eh |
| Electronic Energy | -3633.45282508960145 | Eh |
| One Electron Energy | -6344.57376697920972 | Eh |
| Two Electron Energy | 2711.12094188960828 | Eh |
| Potential Energy | -2806.85232680291665 | Eh |
| Kinetic Energy | 1355.99353805310284 | Eh |
| Virial Ratio | 2.06995995779811 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.361177641 | 8.564490956 | 1.203313315 |
| y | 357.264222707 | -361.303479289 | -4.039256582 |
| z | -17.804459638 | 21.017129296 | 3.212669659 |
| μ [Debye] | 13.470283143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1450.85878875 | Eh |
| Dispersion correction | -0.12157533 | Eh |
| Final Single Point Energy | -1450.98137123 | Eh |
| CPCM Dielectric | -0.11346846 | Eh |
| Nuclear Repulsion | 2182.71020273 | Eh |
| Zero point vibrational energy | 0.3209168 | Eh |
| Total enthalpy | -1450.63335459 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04347311 | Eh |
| Rotational entropy | 0.01749291 | Eh |
| Translational entropy | 0.02121783 | Eh |
| Final entropy | 0.08218385 | Eh |
| Final Gibbs free energy | -1450.71553844 | Eh |
Report data
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