GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn15-t2/3m-cyjohnphos-6cn15-t2-orcasp 3m_cyjohnphos_6cn15_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5498 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H41BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.019825 |
| Pd1 | O2 | 1.981830 |
| Pd1 | O4 | 2.192145 |
| Pd1 | P27 | 2.410511 |
| O2 | H3 | 0.977484 |
| O4 | B7 | 1.394524 |
| O4 | H6 | 0.984518 |
| O5 | B7 | 1.369171 |
| O5 | H25 | 0.973595 |
| B7 | O8 | 1.363245 |
| O8 | H26 | 0.986159 |
| C9 | C10 | 1.397473 |
| C9 | C11 | 1.432298 |
| C10 | C14 | 1.426892 |
| C10 | H21 | 1.103075 |
| C11 | C12 | 1.386014 |
| C11 | H19 | 1.100736 |
| C12 | C13 | 1.427328 |
| C12 | H20 | 1.102183 |
| C13 | C14 | 1.442957 |
| C13 | C18 | 1.419188 |
| C14 | C15 | 1.427229 |
| C15 | H23 | 1.101132 |
| C15 | C16 | 1.382925 |
| C16 | C17 | 1.432456 |
| C16 | H24 | 1.099221 |
| C17 | C83 | 1.433186 |
| C17 | C18 | 1.399127 |
| C18 | H22 | 1.100269 |
| P27 | C66 | 1.876082 |
| P27 | C28 | 1.860061 |
| P27 | C49 | 1.871059 |
| C28 | C47 | 1.414712 |
| C28 | C29 | 1.426002 |
| C29 | C30 | 1.415837 |
| C29 | C36 | 1.489430 |
| C30 | C32 | 1.398232 |
| C30 | H31 | 1.100472 |
| C32 | H33 | 1.100421 |
| C32 | C34 | 1.401954 |
| C34 | C47 | 1.399998 |
| C34 | H35 | 1.100420 |
| C36 | C45 | 1.411669 |
| C36 | C37 | 1.418067 |
| C37 | H38 | 1.101115 |
| C37 | C39 | 1.405952 |
| C39 | C41 | 1.405281 |
| C39 | H40 | 1.100382 |
| C41 | H42 | 1.100131 |
| C41 | C43 | 1.402820 |
| C43 | H44 | 1.099883 |
| C43 | C45 | 1.404192 |
| C45 | H46 | 1.096742 |
| C47 | H48 | 1.098570 |
| C49 | H62 | 1.113466 |
| C49 | C63 | 1.535060 |
| C49 | C50 | 1.538463 |
| C50 | C51 | 1.535183 |
| C50 | H60 | 1.108122 |
| C50 | H61 | 1.114302 |
| C51 | H52 | 1.110327 |
| C51 | H53 | 1.112457 |
| C51 | C54 | 1.532908 |
| C54 | C57 | 1.533249 |
| C54 | H55 | 1.110296 |
| C54 | H56 | 1.113774 |
| C57 | H58 | 1.112961 |
| C57 | H59 | 1.110473 |
| C57 | C63 | 1.537180 |
| C63 | H65 | 1.110231 |
| C63 | H64 | 1.111973 |
| C66 | C80 | 1.541077 |
| C66 | H79 | 1.112914 |
| C66 | C67 | 1.539297 |
| C67 | H77 | 1.109722 |
| C67 | C68 | 1.533810 |
| C67 | H78 | 1.109891 |
| C68 | H69 | 1.110274 |
| C68 | H70 | 1.113689 |
| C68 | C71 | 1.533274 |
| C71 | C74 | 1.533386 |
| C71 | H72 | 1.110114 |
| C71 | H73 | 1.113295 |
| C74 | C80 | 1.534824 |
| C74 | H76 | 1.110145 |
| C74 | H75 | 1.113791 |
| C80 | H81 | 1.113656 |
| C80 | H82 | 1.109154 |
| C83 | N84 | 1.174979 |
Solvation input
| CPCM Dielectric | -0.02046557Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2202.44622747 | Eh |
| Nuclear Repulsion | 5913.72994181 | Eh |
| Electronic Energy | -8116.17616928 | Eh |
| One Electron Energy | -14837.93939932 | Eh |
| Two Electron Energy | 6721.76323003 | Eh |
| Potential Energy | -4317.83390942 | Eh |
| Kinetic Energy | 2115.38768195 | Eh |
| Virial Ratio | 2.04115489 | |
| MP2 Energy | -2205.96442151 | Eh |
| Dispersion correction | -0.080289174 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.39673 | 51.22366 | -5.17307 |
| y | 13.76205 | -15.24352 | -1.48148 |
| z | 26.50532 | -25.74050 | 0.76482 |
| μ [Debye] | 13.81494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2202.44622747 | Eh |
| CPCM Dielectric | -0.02046557 | Eh |
| Nuclear Repulsion | 5913.72994181 | Eh |
| MP2 Energy | -2205.96442151 | Eh |
| Dispersion correction | -0.080289174 | Eh |
Report data
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