GENERAL INFO
| Title: | /TS2/ORCA_wB97XD3-gas_optimisation-frequencies_of_Int-2-19_complex Int2-19_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486132 |
| 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 |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.408104 |
| C1 | P23 | 1.775302 |
| C1 | C3 | 1.405045 |
| C2 | H5 | 1.093167 |
| C2 | C4 | 1.389883 |
| C3 | C6 | 1.391366 |
| C3 | H7 | 1.094727 |
| C4 | H9 | 1.091906 |
| C4 | C8 | 1.395999 |
| C6 | C8 | 1.395451 |
| C6 | H10 | 1.092025 |
| C8 | H11 | 1.092408 |
| C12 | C13 | 1.403776 |
| C12 | C14 | 1.402620 |
| C12 | P23 | 1.776127 |
| C13 | C15 | 1.389943 |
| C13 | H16 | 1.093126 |
| C14 | H18 | 1.091964 |
| C14 | C17 | 1.390003 |
| C15 | H20 | 1.091916 |
| C15 | C19 | 1.395470 |
| C17 | H21 | 1.091704 |
| C17 | C19 | 1.395005 |
| C19 | H22 | 1.092300 |
| P23 | O49 | 1.584862 |
| N24 | H73 | 1.023741 |
| N24 | C25 | 1.281657 |
| C25 | C26 | 1.488579 |
| C25 | C37 | 1.492634 |
| C26 | C28 | 1.400261 |
| C26 | C27 | 1.401238 |
| C27 | C29 | 1.393336 |
| C27 | H30 | 1.093073 |
| C28 | C31 | 1.390416 |
| C28 | H32 | 1.090561 |
| C29 | H34 | 1.092435 |
| C29 | C33 | 1.394784 |
| C31 | H35 | 1.092722 |
| C31 | C33 | 1.395234 |
| C33 | H36 | 1.092821 |
| C37 | C38 | 1.400764 |
| C37 | C39 | 1.401528 |
| C38 | H41 | 1.093168 |
| C38 | C40 | 1.392828 |
| C39 | C42 | 1.391453 |
| C39 | H43 | 1.094317 |
| C40 | C44 | 1.394566 |
| C40 | H45 | 1.092301 |
| C42 | C44 | 1.394557 |
| C42 | H46 | 1.092363 |
| C44 | H47 | 1.092488 |
| P48 | O72 | 1.488187 |
| P48 | C50 | 1.795072 |
| P48 | O49 | 1.703294 |
| P48 | C61 | 1.792033 |
| C50 | C51 | 1.399599 |
| C50 | C52 | 1.401832 |
| C51 | H54 | 1.093235 |
| C51 | C53 | 1.393629 |
| C52 | H56 | 1.093078 |
| C52 | C55 | 1.390288 |
| C53 | C57 | 1.393102 |
| C53 | H58 | 1.092041 |
| C55 | C57 | 1.396215 |
| C55 | H59 | 1.092160 |
| C57 | H60 | 1.092529 |
| C61 | C62 | 1.398600 |
| C61 | C63 | 1.400860 |
| C62 | H65 | 1.092755 |
| C62 | C64 | 1.392986 |
| C63 | C66 | 1.391767 |
| C63 | H67 | 1.093885 |
| C64 | H69 | 1.092011 |
| C64 | C68 | 1.394185 |
| C66 | H70 | 1.092189 |
| C66 | C68 | 1.396654 |
| C68 | H71 | 1.092515 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2314.44294824 | Eh |
| Nuclear Repulsion | 5411.55110157 | Eh |
| Electronic Energy | -7725.99404981 | Eh |
| One Electron Energy | -13900.27491801 | Eh |
| Two Electron Energy | 6174.28086820 | Eh |
| Potential Energy | -4608.61280139 | Eh |
| Kinetic Energy | 2294.16985315 | Eh |
| Virial Ratio | 2.00883679 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.95928 | 12.34336 | 0.38409 |
| y | -1.29846 | -0.09816 | -1.39662 |
| z | -6.76858 | 6.32256 | -0.44603 |
| μ [Debye] | 3.85231 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2314.44294824 | Eh |
| Dispersion correction | -0.05530535 | Eh |
| Final Single Point Energy | -2314.50097424 | Eh |
| Nuclear Repulsion | 5411.55110157 | Eh |
| Zero point vibrational energy | 0.58869357 | Eh |
| <S^2> | 0.765 | (expected value: 0.75) |
| Total enthalpy | -2313.8757042 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.0583926 | Eh |
| Rotational entropy | 0.01797899 | Eh |
| Translational entropy | 0.02136963 | Eh |
| Final entropy | 0.09839567 | Eh |
| Final Gibbs free energy | -2313.97409987 | Eh |
Report data
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