GENERAL INFO
| Title: | P2_dH_reaction_Ph3P_O_PPh3_+2_C36H30OP2_hess_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488767 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C36H30OP2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | P2 | 1.772787 |
| C1 | C39 | 1.399769 |
| C1 | C35 | 1.395087 |
| P2 | O9 | 1.628415 |
| P2 | C29 | 1.770900 |
| P2 | C3 | 1.771936 |
| C3 | C8 | 1.398937 |
| C3 | C4 | 1.394543 |
| C4 | H40 | 1.082189 |
| C4 | C5 | 1.385814 |
| C5 | H41 | 1.080995 |
| C5 | C6 | 1.386472 |
| C6 | H42 | 1.081610 |
| C6 | C7 | 1.390869 |
| C7 | C8 | 1.381785 |
| C7 | H43 | 1.081133 |
| C8 | H44 | 1.083701 |
| O9 | P10 | 1.627005 |
| P10 | C11 | 1.774626 |
| P10 | C17 | 1.771672 |
| P10 | C23 | 1.772430 |
| C11 | C12 | 1.400068 |
| C11 | C16 | 1.397343 |
| C12 | C13 | 1.382175 |
| C12 | H45 | 1.082400 |
| C13 | H46 | 1.081133 |
| C13 | C14 | 1.390114 |
| C14 | C15 | 1.387411 |
| C14 | H47 | 1.081745 |
| C15 | C16 | 1.384907 |
| C15 | H48 | 1.081102 |
| C16 | H49 | 1.081903 |
| C17 | C22 | 1.394530 |
| C17 | C18 | 1.398175 |
| C18 | H50 | 1.083211 |
| C18 | C19 | 1.382506 |
| C19 | H51 | 1.081178 |
| C19 | C20 | 1.390310 |
| C20 | H52 | 1.081566 |
| C20 | C21 | 1.386828 |
| C21 | H53 | 1.080971 |
| C21 | C22 | 1.385301 |
| C22 | H54 | 1.082518 |
| C23 | C28 | 1.399165 |
| C23 | C24 | 1.394361 |
| C24 | H55 | 1.082064 |
| C24 | C25 | 1.386159 |
| C25 | C26 | 1.386855 |
| C25 | H56 | 1.081120 |
| C26 | C27 | 1.391096 |
| C26 | H57 | 1.081687 |
| C27 | C28 | 1.382098 |
| C27 | H58 | 1.081235 |
| C28 | H59 | 1.083553 |
| C29 | C30 | 1.398611 |
| C29 | C34 | 1.395633 |
| C30 | C31 | 1.382148 |
| C30 | H60 | 1.082715 |
| C31 | C32 | 1.390532 |
| C31 | H61 | 1.081174 |
| C32 | C33 | 1.387118 |
| C32 | H62 | 1.081650 |
| C33 | C34 | 1.385410 |
| C33 | H63 | 1.081055 |
| C34 | H64 | 1.082293 |
| C35 | H65 | 1.081609 |
| C35 | C36 | 1.385551 |
| C36 | H66 | 1.081189 |
| C36 | C37 | 1.387506 |
| C37 | H67 | 1.081830 |
| C37 | C38 | 1.391290 |
| C38 | C39 | 1.382242 |
| C38 | H68 | 1.081126 |
| C39 | H69 | 1.082848 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2143.36987209362542 | Eh |
| Nuclear Repulsion | 4860.59591312401062 | Eh |
| Electronic Energy | -7003.96578521763604 | Eh |
| One Electron Energy | -12540.26835472330458 | Eh |
| Two Electron Energy | 5536.30256950566854 | Eh |
| Potential Energy | -4273.87835988666666 | Eh |
| Kinetic Energy | 2130.50848779304079 | Eh |
| Virial Ratio | 2.00603676745447 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.018909051 | 0.026137033 | 0.045046084 |
| y | 0.868385190 | -0.779992756 | 0.088392434 |
| z | 2.130064328 | -1.839665389 | 0.290398939 |
| μ [Debye] | 0.780021096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2143.36987209 | Eh |
| Dispersion correction | -0.06900185 | Eh |
| Final Single Point Energy | -2143.34267665 | Eh |
| Nuclear Repulsion | 4860.59591312 | Eh |
| Zero point vibrational energy | 0.57417254 | Eh |
| Total enthalpy | -2142.7346608 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05410033 | Eh |
| Rotational entropy | 0.01770815 | Eh |
| Translational entropy | 0.02126117 | Eh |
| Final entropy | 0.09306965 | Eh |
| Final Gibbs free energy | -2142.82773045 | Eh |
Report data
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