GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome09-c3/3m-cyjohnphos-6ome09-c3-orcasp 3m_cyjohnphos_6ome09_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5436 |
| 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 | O4 | 2.060270 |
| Pd1 | P23 | 2.274774 |
| Pd1 | O2 | 2.267707 |
| Pd1 | C7 | 1.980109 |
| O2 | H6 | 1.041334 |
| O2 | H3 | 0.981429 |
| O4 | H5 | 0.975884 |
| C7 | C8 | 1.393000 |
| C7 | C9 | 1.430093 |
| C8 | C12 | 1.425937 |
| C8 | H19 | 1.100964 |
| C9 | H17 | 1.100290 |
| C9 | C10 | 1.390476 |
| C10 | C11 | 1.424549 |
| C10 | H18 | 1.102262 |
| C11 | C12 | 1.440799 |
| C11 | C16 | 1.427537 |
| C12 | C13 | 1.428654 |
| C13 | H21 | 1.101495 |
| C13 | C14 | 1.381326 |
| C14 | C15 | 1.428619 |
| C14 | H22 | 1.099771 |
| C15 | O79 | 1.364182 |
| C15 | C16 | 1.392995 |
| C16 | H20 | 1.098713 |
| P23 | C24 | 1.861862 |
| P23 | C45 | 1.874095 |
| P23 | C62 | 1.876974 |
| C24 | C33 | 1.423756 |
| C24 | C25 | 1.414877 |
| C25 | H26 | 1.098535 |
| C25 | C27 | 1.399629 |
| C27 | H28 | 1.100399 |
| C27 | C29 | 1.402152 |
| C29 | H32 | 1.100508 |
| C29 | C30 | 1.398086 |
| C30 | H31 | 1.100473 |
| C30 | C33 | 1.415965 |
| C33 | C34 | 1.488452 |
| C34 | C43 | 1.413883 |
| C34 | C35 | 1.412033 |
| C35 | C37 | 1.404272 |
| C35 | H36 | 1.098648 |
| C37 | C39 | 1.401115 |
| C37 | H38 | 1.099682 |
| C39 | C41 | 1.405189 |
| C39 | H40 | 1.099643 |
| C41 | H42 | 1.100680 |
| C41 | C43 | 1.404969 |
| C43 | H44 | 1.101048 |
| C45 | C46 | 1.539280 |
| C45 | C59 | 1.539926 |
| C45 | H58 | 1.113171 |
| C46 | C47 | 1.534615 |
| C46 | H57 | 1.113862 |
| C46 | H56 | 1.110354 |
| C47 | H48 | 1.110278 |
| C47 | H49 | 1.113791 |
| C47 | C50 | 1.533282 |
| C50 | H52 | 1.112968 |
| C50 | H51 | 1.110289 |
| C50 | C53 | 1.533528 |
| C53 | H55 | 1.110185 |
| C53 | C59 | 1.534916 |
| C53 | H54 | 1.114035 |
| C59 | H61 | 1.109612 |
| C59 | H60 | 1.111742 |
| C62 | C63 | 1.536897 |
| C62 | H75 | 1.111755 |
| C62 | C76 | 1.538837 |
| C63 | H73 | 1.109452 |
| C63 | C64 | 1.538258 |
| C63 | H74 | 1.111300 |
| C64 | H65 | 1.110490 |
| C64 | C67 | 1.534075 |
| C64 | H66 | 1.113017 |
| C67 | C70 | 1.533472 |
| C67 | H68 | 1.110220 |
| C67 | H69 | 1.113759 |
| C70 | H71 | 1.112376 |
| C70 | H72 | 1.110137 |
| C70 | C76 | 1.534709 |
| C76 | H77 | 1.112970 |
| C76 | H78 | 1.107648 |
| O79 | C80 | 1.412537 |
| C80 | H81 | 1.105992 |
| C80 | H82 | 1.114041 |
| C80 | H83 | 1.113886 |
Solvation input
| CPCM Dielectric | -0.01794791Eh |
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 | -2049.00971205 | Eh |
| Nuclear Repulsion | 5485.75952387 | Eh |
| Electronic Energy | -7534.76923592 | Eh |
| One Electron Energy | -13776.05223757 | Eh |
| Two Electron Energy | 6241.28300166 | Eh |
| Potential Energy | -4011.45011534 | Eh |
| Kinetic Energy | 1962.44040329 | Eh |
| Virial Ratio | 2.04411309 | |
| MP2 Energy | -2052.32620823 | Eh |
| Dispersion correction | -0.079843556 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.18314 | 47.25304 | 1.06990 |
| y | 103.46304 | -101.24683 | 2.21621 |
| z | -67.73104 | 66.57944 | -1.15161 |
| μ [Debye] | 6.90625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2049.00971205 | Eh |
| CPCM Dielectric | -0.01794791 | Eh |
| Nuclear Repulsion | 5485.75952387 | Eh |
| MP2 Energy | -2052.32620823 | Eh |
| Dispersion correction | -0.079843556 | Eh |
Report data
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