GENERAL INFO
| Title: | P2_OIA_4_Ph3P+_PPh3+_C36H30P2_hess_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488798 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C36H30P2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C38 | 1.395030 |
| C1 | C34 | 1.400080 |
| C1 | P2 | 1.787682 |
| P2 | C3 | 1.786872 |
| P2 | C9 | 1.786866 |
| C3 | C8 | 1.400214 |
| C3 | C4 | 1.394881 |
| C4 | C5 | 1.385784 |
| C4 | H39 | 1.081411 |
| C5 | C6 | 1.386653 |
| C5 | H40 | 1.081120 |
| C6 | C7 | 1.390395 |
| C6 | H41 | 1.081637 |
| C7 | C8 | 1.382511 |
| C7 | H42 | 1.081151 |
| C8 | H43 | 1.082000 |
| C9 | C14 | 1.395067 |
| C9 | C10 | 1.400023 |
| C10 | H44 | 1.081755 |
| C10 | C11 | 1.382428 |
| C11 | H45 | 1.081189 |
| C11 | C12 | 1.390431 |
| C12 | C13 | 1.386607 |
| C12 | H46 | 1.081645 |
| C13 | C14 | 1.385895 |
| C13 | H47 | 1.081121 |
| C14 | H48 | 1.081443 |
| P15 | C28 | 1.787527 |
| P15 | C22 | 1.786916 |
| P15 | C16 | 1.786973 |
| C16 | C17 | 1.400042 |
| C16 | C21 | 1.395173 |
| C17 | H49 | 1.081710 |
| C17 | C18 | 1.382445 |
| C18 | C19 | 1.390388 |
| C18 | H50 | 1.081185 |
| C19 | C20 | 1.386631 |
| C19 | H51 | 1.081644 |
| C20 | C21 | 1.385841 |
| C20 | H52 | 1.081120 |
| C21 | H53 | 1.081443 |
| C22 | C27 | 1.400166 |
| C22 | C23 | 1.394892 |
| C23 | H54 | 1.081423 |
| C23 | C24 | 1.385848 |
| C24 | C25 | 1.386621 |
| C24 | H55 | 1.081119 |
| C25 | H56 | 1.081635 |
| C25 | C26 | 1.390408 |
| C26 | H57 | 1.081156 |
| C26 | C27 | 1.382489 |
| C27 | H58 | 1.081990 |
| C28 | C29 | 1.400103 |
| C28 | C33 | 1.394982 |
| C29 | C30 | 1.382490 |
| C29 | H59 | 1.081846 |
| C30 | H60 | 1.081215 |
| C30 | C31 | 1.390385 |
| C31 | C32 | 1.386619 |
| C31 | H61 | 1.081633 |
| C32 | H62 | 1.081142 |
| C32 | C33 | 1.385925 |
| C33 | H63 | 1.081244 |
| C34 | H64 | 1.081867 |
| C34 | C35 | 1.382502 |
| C35 | H65 | 1.081216 |
| C35 | C36 | 1.390372 |
| C36 | C37 | 1.386582 |
| C36 | H66 | 1.081629 |
| C37 | H67 | 1.081141 |
| C37 | C38 | 1.385940 |
| C38 | H68 | 1.081251 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2068.25041869824872 | Eh |
| Nuclear Repulsion | 4684.00599887922363 | Eh |
| Electronic Energy | -6752.25641757747235 | Eh |
| One Electron Energy | -12085.26545402171359 | Eh |
| Two Electron Energy | 5333.00903644424125 | Eh |
| Potential Energy | -4124.25436354754220 | Eh |
| Kinetic Energy | 2056.00394484929348 | Eh |
| Virial Ratio | 2.00595644472358 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.004573269 | 0.004020686 | -0.000552583 |
| y | -0.008215204 | 0.009618283 | 0.001403079 |
| z | -0.001094584 | 0.000595581 | -0.000499003 |
| μ [Debye] | 0.004037367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2068.2504187 | Eh |
| Dispersion correction | -0.07139081 | Eh |
| Final Single Point Energy | -2068.22882255 | Eh |
| Nuclear Repulsion | 4684.00599888 | Eh |
| Zero point vibrational energy | 0.5701991 | Eh |
| Total enthalpy | -2067.6258918 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05147935 | Eh |
| Rotational entropy | 0.01756487 | Eh |
| Translational entropy | 0.02121862 | Eh |
| Final entropy | 0.09026284 | Eh |
| Final Gibbs free energy | -2067.71615464 | Eh |
Report data
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