GENERAL INFO
| Title: | /TS2/ORCA_wB97XD3-gas_optimisation-frequencies_of_Int-1 Int-1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486131 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco |
| Formula: | C37H31NO2P2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.403984 |
| C1 | P23 | 1.810681 |
| C1 | C3 | 1.404214 |
| C2 | H5 | 1.092227 |
| C2 | C4 | 1.391724 |
| C3 | H7 | 1.093504 |
| C3 | C6 | 1.391912 |
| C4 | C8 | 1.393631 |
| C4 | H9 | 1.092055 |
| C6 | H10 | 1.092184 |
| C6 | C8 | 1.394790 |
| C8 | H11 | 1.092519 |
| C12 | C13 | 1.394136 |
| C12 | C14 | 1.401921 |
| C13 | H16 | 1.093715 |
| C13 | C15 | 1.395957 |
| C14 | H18 | 1.094073 |
| C14 | C17 | 1.391315 |
| C15 | C19 | 1.392159 |
| C15 | H20 | 1.092325 |
| C17 | H21 | 1.092671 |
| C17 | C19 | 1.397242 |
| C19 | H22 | 1.092513 |
| P23 | N24 | 1.785930 |
| P23 | C12 | 1.879890 |
| P23 | O49 | 1.818085 |
| N24 | H73 | 1.053804 |
| N24 | C25 | 1.307172 |
| C25 | C37 | 1.464649 |
| C25 | C26 | 1.476637 |
| C26 | C27 | 1.400259 |
| C26 | C28 | 1.401344 |
| C27 | H30 | 1.092661 |
| C27 | C29 | 1.390490 |
| C28 | H32 | 1.093413 |
| C28 | C31 | 1.391409 |
| C29 | C33 | 1.396225 |
| C29 | H34 | 1.091894 |
| C31 | C33 | 1.394013 |
| C31 | H35 | 1.091994 |
| C33 | H36 | 1.092434 |
| C37 | C38 | 1.406560 |
| C37 | C39 | 1.407336 |
| C38 | H41 | 1.091766 |
| C38 | C40 | 1.389422 |
| C39 | C42 | 1.387724 |
| C39 | H43 | 1.092447 |
| C40 | C44 | 1.395486 |
| C40 | H45 | 1.091818 |
| C42 | H46 | 1.091581 |
| C42 | C44 | 1.396551 |
| C44 | H47 | 1.092610 |
| P48 | C50 | 1.793733 |
| P48 | O72 | 1.518173 |
| P48 | O49 | 1.615293 |
| P48 | C61 | 1.804555 |
| C50 | C52 | 1.398771 |
| C50 | C51 | 1.401289 |
| C51 | H54 | 1.093990 |
| C51 | C53 | 1.391375 |
| C52 | C55 | 1.393317 |
| C52 | H56 | 1.092375 |
| C53 | H58 | 1.092209 |
| C53 | C57 | 1.395879 |
| C55 | C57 | 1.394264 |
| C55 | H59 | 1.092248 |
| C57 | H60 | 1.092648 |
| C61 | C62 | 1.398256 |
| C61 | C63 | 1.401683 |
| C62 | C64 | 1.394964 |
| C62 | H65 | 1.093572 |
| C63 | H67 | 1.093989 |
| C63 | C66 | 1.391559 |
| C64 | H69 | 1.092613 |
| C64 | C68 | 1.393559 |
| C66 | H70 | 1.092398 |
| C66 | C68 | 1.397511 |
| C68 | H71 | 1.092692 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2314.45426290 | Eh |
| Nuclear Repulsion | 5459.81886095 | Eh |
| Electronic Energy | -7774.27312385 | Eh |
| One Electron Energy | -13996.97362084 | Eh |
| Two Electron Energy | 6222.70049699 | Eh |
| Potential Energy | -4608.59290174 | Eh |
| Kinetic Energy | 2294.13863883 | Eh |
| Virial Ratio | 2.00885545 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.78735 | 5.33902 | -1.44832 |
| y | -1.58336 | 1.14345 | -0.43992 |
| z | -3.93780 | 2.87330 | -1.06450 |
| μ [Debye] | 4.70357 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2314.4542629 | Eh |
| Dispersion correction | -0.05497621 | Eh |
| Final Single Point Energy | -2314.51018725 | Eh |
| Nuclear Repulsion | 5459.81886095 | Eh |
| Zero point vibrational energy | 0.5891095 | Eh |
| <S^2> | 0.757 | (expected value: 0.75) |
| Total enthalpy | -2313.88438315 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.05869498 | Eh |
| Rotational entropy | 0.01795425 | Eh |
| Translational entropy | 0.02136963 | Eh |
| Final entropy | 0.09867331 | Eh |
| Final Gibbs free energy | -2313.98305646 | Eh |
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