GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn10-ts-c3-c4/3m-cyjohnphos-6cn10-ts-c3-c4-orcasp 3m_cyjohnphos_6cn10_ts_c3_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5508 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H40NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.015072 |
| Pd1 | P23 | 2.252366 |
| Pd1 | C7 | 2.214344 |
| Pd1 | O4 | 2.118973 |
| Pd1 | H6 | 1.908156 |
| O2 | H3 | 0.980230 |
| O4 | H5 | 0.979104 |
| H6 | C7 | 1.293301 |
| C7 | C9 | 1.434547 |
| C7 | C8 | 1.398900 |
| C8 | C12 | 1.422461 |
| C8 | H19 | 1.100071 |
| C9 | C10 | 1.384634 |
| C9 | H17 | 1.101207 |
| C10 | C11 | 1.429852 |
| C10 | H18 | 1.101378 |
| C11 | C16 | 1.419538 |
| C11 | C12 | 1.443560 |
| C12 | C13 | 1.427423 |
| C13 | H21 | 1.100761 |
| C13 | C14 | 1.382775 |
| C14 | H22 | 1.099014 |
| C14 | C15 | 1.432562 |
| C15 | C79 | 1.433753 |
| C15 | C16 | 1.399201 |
| C16 | H20 | 1.100005 |
| P23 | C45 | 1.878594 |
| P23 | C24 | 1.847485 |
| P23 | C62 | 1.868672 |
| C24 | C43 | 1.409177 |
| C24 | C25 | 1.421428 |
| C25 | C37 | 1.410491 |
| C25 | C26 | 1.495096 |
| C26 | C27 | 1.409339 |
| C26 | C35 | 1.414093 |
| C27 | C28 | 1.405306 |
| C27 | H34 | 1.101123 |
| C28 | H29 | 1.100918 |
| C28 | C30 | 1.404584 |
| C30 | H31 | 1.100662 |
| C30 | C32 | 1.405190 |
| C32 | H33 | 1.100961 |
| C32 | C35 | 1.403929 |
| C35 | H36 | 1.101082 |
| C37 | H38 | 1.100672 |
| C37 | C39 | 1.401052 |
| C39 | C41 | 1.400625 |
| C39 | H40 | 1.100409 |
| C41 | C43 | 1.401671 |
| C41 | H42 | 1.100333 |
| C43 | H44 | 1.097093 |
| C45 | C59 | 1.539226 |
| C45 | C46 | 1.540655 |
| C45 | H58 | 1.113278 |
| C46 | C47 | 1.536026 |
| C46 | H57 | 1.110740 |
| C46 | H56 | 1.107982 |
| C47 | H48 | 1.110240 |
| C47 | H49 | 1.113839 |
| C47 | C50 | 1.533215 |
| C50 | H51 | 1.110016 |
| C50 | H52 | 1.113649 |
| C50 | C53 | 1.532376 |
| C53 | H54 | 1.111139 |
| C53 | H55 | 1.109859 |
| C53 | C59 | 1.535365 |
| C59 | H60 | 1.111107 |
| C59 | H61 | 1.106369 |
| C62 | C76 | 1.540260 |
| C62 | H75 | 1.114477 |
| C62 | C63 | 1.543971 |
| C63 | C64 | 1.534254 |
| C63 | H74 | 1.111220 |
| C63 | H73 | 1.110900 |
| C64 | H65 | 1.110095 |
| C64 | C67 | 1.533718 |
| C64 | H66 | 1.113131 |
| C67 | H68 | 1.110111 |
| C67 | H69 | 1.113596 |
| C67 | C70 | 1.533471 |
| C70 | H71 | 1.113480 |
| C70 | H72 | 1.110247 |
| C70 | C76 | 1.536690 |
| C76 | H78 | 1.108087 |
| C76 | H77 | 1.110805 |
| C79 | N80 | 1.174519 |
Solvation input
| CPCM Dielectric | -0.02083238Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2026.72859382 | Eh |
| Nuclear Repulsion | 5465.33489299 | Eh |
| Electronic Energy | -7492.06348681 | Eh |
| One Electron Energy | -13700.25019866 | Eh |
| Two Electron Energy | 6208.18671184 | Eh |
| Potential Energy | -3966.89867640 | Eh |
| Kinetic Energy | 1940.17008258 | Eh |
| Virial Ratio | 2.04461388 | |
| MP2 Energy | -2030.00949154 | Eh |
| Dispersion correction | -0.079672102 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.94524 | -17.29416 | -1.34892 |
| y | 131.43641 | -130.00267 | 1.43374 |
| z | -93.34775 | 93.20825 | -0.13950 |
| μ [Debye] | 5.01621 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2026.72859382 | Eh |
| CPCM Dielectric | -0.02083238 | Eh |
| Nuclear Repulsion | 5465.33489299 | Eh |
| MP2 Energy | -2030.00949154 | Eh |
| Dispersion correction | -0.079672102 | Eh |
Report data
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