GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome21-t4/3m-cyjohnphos-6ome21-t4-orcasp 3m_cyjohnphos_6ome21_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5412 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.025037 |
| Pd1 | O4 | 2.041617 |
| Pd1 | P23 | 2.248810 |
| O2 | H3 | 0.978618 |
| O4 | H6 | 0.978447 |
| H5 | C7 | 1.099826 |
| C7 | C8 | 1.406747 |
| C7 | C9 | 1.430532 |
| C8 | C12 | 1.434757 |
| C8 | H19 | 1.100079 |
| C9 | C10 | 1.383303 |
| C9 | H17 | 1.100244 |
| C10 | C11 | 1.437502 |
| C10 | H18 | 1.101075 |
| C11 | C16 | 1.414128 |
| C11 | C12 | 1.441783 |
| C12 | C13 | 1.417981 |
| C13 | H21 | 1.100671 |
| C13 | C14 | 1.389885 |
| C14 | H22 | 1.097974 |
| C14 | C15 | 1.424619 |
| C15 | C16 | 1.398862 |
| C15 | O79 | 1.360674 |
| C16 | H20 | 1.099802 |
| P23 | C24 | 1.853816 |
| P23 | C62 | 1.880710 |
| P23 | C45 | 1.870987 |
| C24 | C25 | 1.422910 |
| C24 | C43 | 1.414239 |
| C25 | C37 | 1.415591 |
| C25 | C26 | 1.488405 |
| C26 | C35 | 1.413806 |
| C26 | C27 | 1.412570 |
| C27 | H28 | 1.101147 |
| C27 | C29 | 1.404182 |
| C29 | H30 | 1.100465 |
| C29 | C31 | 1.404326 |
| C31 | H32 | 1.100790 |
| C31 | C33 | 1.402948 |
| C33 | H34 | 1.099873 |
| C33 | C35 | 1.405407 |
| C35 | H36 | 1.097679 |
| C37 | H38 | 1.100480 |
| C37 | C39 | 1.398337 |
| C39 | C41 | 1.402844 |
| C39 | H40 | 1.100525 |
| C41 | C43 | 1.399283 |
| C41 | H42 | 1.100363 |
| C43 | H44 | 1.100991 |
| C45 | C59 | 1.541284 |
| C45 | H58 | 1.116300 |
| C45 | C46 | 1.540162 |
| C46 | H56 | 1.109166 |
| C46 | C47 | 1.535530 |
| C46 | H57 | 1.112125 |
| C47 | C50 | 1.532742 |
| C47 | H48 | 1.110564 |
| C47 | H49 | 1.114626 |
| C50 | H51 | 1.110629 |
| C50 | H52 | 1.112192 |
| C50 | C53 | 1.533132 |
| C53 | H55 | 1.110436 |
| C53 | C59 | 1.533907 |
| C53 | H54 | 1.114487 |
| C59 | H60 | 1.111066 |
| C59 | H61 | 1.110255 |
| C62 | H75 | 1.116247 |
| C62 | C63 | 1.540368 |
| C62 | C76 | 1.543463 |
| C63 | H74 | 1.111878 |
| C63 | H73 | 1.107829 |
| C63 | C64 | 1.535112 |
| C64 | H65 | 1.110460 |
| C64 | H66 | 1.114609 |
| C64 | C67 | 1.533382 |
| C67 | H69 | 1.112644 |
| C67 | H68 | 1.110609 |
| C67 | C70 | 1.532755 |
| C70 | H72 | 1.111224 |
| C70 | C76 | 1.533530 |
| C70 | H71 | 1.114019 |
| C76 | H78 | 1.107668 |
| C76 | H77 | 1.109920 |
| O79 | C80 | 1.414947 |
| C80 | H83 | 1.105803 |
| C80 | H81 | 1.113265 |
| C80 | H82 | 1.113194 |
Solvation input
| CPCM Dielectric | -0.01645581Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2048.99670097 | Eh |
| Nuclear Repulsion | 5561.34177826 | Eh |
| Electronic Energy | -7610.33847923 | Eh |
| One Electron Energy | -13928.63911629 | Eh |
| Two Electron Energy | 6318.30063706 | Eh |
| Potential Energy | -4011.36780454 | Eh |
| Kinetic Energy | 1962.37110358 | Eh |
| Virial Ratio | 2.04414333 | |
| MP2 Energy | -2052.30725503 | Eh |
| Dispersion correction | -0.079819791 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.87314 | -27.44273 | 0.43041 |
| y | -84.77618 | 84.10573 | -0.67044 |
| z | 11.64831 | -11.06440 | 0.58391 |
| μ [Debye] | 2.51071 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.99670097 | Eh |
| CPCM Dielectric | -0.01645581 | Eh |
| Nuclear Repulsion | 5561.34177826 | Eh |
| MP2 Energy | -2052.30725503 | Eh |
| Dispersion correction | -0.079819791 | Eh |
Report data
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