GENERAL INFO
| Title: | frq_w |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/5302 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C20H48N4P4W |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | P17 | 1.875213 |
| C1 | C4 | 1.530219 |
| C1 | H3 | 1.102353 |
| C1 | H2 | 1.101133 |
| C4 | P16 | 1.887505 |
| C4 | H6 | 1.100531 |
| C4 | H5 | 1.098903 |
| C7 | P18 | 1.872730 |
| C7 | C10 | 1.531009 |
| C7 | H9 | 1.102155 |
| C7 | H8 | 1.100593 |
| C10 | P19 | 1.881273 |
| C10 | H11 | 1.101376 |
| C10 | H12 | 1.100646 |
| N13 | W15 | 1.998128 |
| N13 | N14 | 1.145747 |
| W15 | P19 | 2.452291 |
| W15 | P16 | 2.450741 |
| W15 | P18 | 2.448715 |
| W15 | P17 | 2.433729 |
| W15 | N76 | 2.006996 |
| P16 | C62 | 1.861764 |
| P16 | C69 | 1.858404 |
| P17 | C55 | 1.865979 |
| P17 | C48 | 1.860207 |
| P18 | C27 | 1.860070 |
| P18 | C20 | 1.856584 |
| P19 | C41 | 1.861757 |
| P19 | C34 | 1.858014 |
| C20 | C23 | 1.528931 |
| C20 | H22 | 1.103258 |
| C20 | H21 | 1.101758 |
| C23 | H26 | 1.100387 |
| C23 | H25 | 1.098969 |
| C23 | H24 | 1.096886 |
| C27 | C30 | 1.529260 |
| C27 | H29 | 1.102607 |
| C27 | H28 | 1.100616 |
| C30 | H33 | 1.100544 |
| C30 | H32 | 1.099384 |
| C30 | H31 | 1.096570 |
| C34 | C37 | 1.530667 |
| C34 | H36 | 1.102133 |
| C34 | H35 | 1.099894 |
| C37 | H40 | 1.100523 |
| C37 | H39 | 1.099217 |
| C37 | H38 | 1.099130 |
| C41 | C44 | 1.530400 |
| C41 | H42 | 1.101869 |
| C41 | H43 | 1.100608 |
| C44 | H47 | 1.100427 |
| C44 | H45 | 1.099335 |
| C44 | H46 | 1.096137 |
| C48 | C51 | 1.527277 |
| C48 | H50 | 1.103691 |
| C48 | H49 | 1.102658 |
| C51 | H54 | 1.100293 |
| C51 | H53 | 1.099416 |
| C51 | H52 | 1.096490 |
| C55 | C58 | 1.531705 |
| C55 | H56 | 1.102186 |
| C55 | H57 | 1.100887 |
| C58 | H61 | 1.100259 |
| C58 | H59 | 1.099471 |
| C58 | H60 | 1.096451 |
| C62 | C65 | 1.531015 |
| C62 | H63 | 1.101935 |
| C62 | H64 | 1.100843 |
| C65 | H68 | 1.100335 |
| C65 | H66 | 1.099818 |
| C65 | H67 | 1.095983 |
| C69 | C72 | 1.530891 |
| C69 | H71 | 1.101326 |
| C69 | H70 | 1.100291 |
| C72 | H75 | 1.100623 |
| C72 | H74 | 1.099248 |
| C72 | H73 | 1.098930 |
| N76 | N77 | 1.144780 |
Solvation input
| CPCM Dielectric | -0.00852243Eh |
Parameters: |
|
| Epsilon | 2.4000 |
| Refrac | 1.4970 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| N | 1.8600 |
| W | 2.4000 |
| P | 2.1600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2443.43902381 | Eh |
| Nuclear Repulsion | 4594.28261911 | Eh |
| Electronic Energy | -7037.72164292 | Eh |
| One Electron Energy | -12528.03620640 | Eh |
| Two Electron Energy | 5490.31456348 | Eh |
| Potential Energy | -4834.32523408 | Eh |
| Kinetic Energy | 2390.88621027 | Eh |
| Virial Ratio | 2.02198047 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.25722 | 5.49388 | 0.23666 |
| y | 3.92788 | -3.80205 | 0.12584 |
| z | 1.56566 | -1.43786 | 0.12780 |
| μ [Debye] | 0.75477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2443.43902381 | Eh |
| Final Single Point Energy | -2443.63529879 | |
| CPCM Dielectric | -0.00852243 | Eh |
| Nuclear Repulsion | 4594.28261911 | Eh |
| Zero point vibrational energy | 0.64746507 | Eh |
| Total enthalpy | -2442.94352763 | Eh |
| Final Gibbs free energy | -2443.05564729 | Eh |
Report data
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