GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn21-t4/3m-cyjohnphos-6cn21-t4-orcasp 3m_cyjohnphos_6cn21_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5486 |
| 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 | O4 | 2.038235 |
| Pd1 | O2 | 2.024238 |
| Pd1 | P23 | 2.253065 |
| O2 | H3 | 0.978118 |
| O4 | H6 | 0.978486 |
| H5 | C7 | 1.099865 |
| C7 | C9 | 1.429026 |
| C7 | C8 | 1.406756 |
| C8 | H19 | 1.099828 |
| C8 | C12 | 1.436356 |
| C9 | C10 | 1.384054 |
| C9 | H17 | 1.100015 |
| C10 | H18 | 1.100908 |
| C10 | C11 | 1.435310 |
| C11 | C12 | 1.439583 |
| C11 | C16 | 1.417420 |
| C12 | C13 | 1.421717 |
| C13 | H21 | 1.100146 |
| C13 | C14 | 1.385122 |
| C14 | C15 | 1.429123 |
| C14 | H22 | 1.098998 |
| C15 | C79 | 1.433988 |
| C15 | C16 | 1.400434 |
| C16 | H20 | 1.099818 |
| P23 | C24 | 1.852661 |
| P23 | C62 | 1.879669 |
| P23 | C45 | 1.869817 |
| C24 | C43 | 1.414343 |
| C24 | C25 | 1.422759 |
| C25 | C37 | 1.415453 |
| C25 | C26 | 1.488458 |
| C26 | C35 | 1.413979 |
| C26 | C27 | 1.412489 |
| C27 | H28 | 1.101139 |
| C27 | C29 | 1.404292 |
| C29 | H30 | 1.100415 |
| C29 | C31 | 1.404153 |
| C31 | H32 | 1.100801 |
| C31 | C33 | 1.403243 |
| C33 | H34 | 1.100004 |
| C33 | C35 | 1.405513 |
| C35 | H36 | 1.097824 |
| C37 | H38 | 1.100442 |
| C37 | C39 | 1.398343 |
| C39 | H40 | 1.100457 |
| C39 | C41 | 1.402780 |
| C41 | C43 | 1.399241 |
| C41 | H42 | 1.100274 |
| C43 | H44 | 1.100959 |
| C45 | C59 | 1.541241 |
| C45 | H58 | 1.116296 |
| C45 | C46 | 1.540265 |
| C46 | H56 | 1.109110 |
| C46 | C47 | 1.535652 |
| C46 | H57 | 1.111653 |
| C47 | C50 | 1.532643 |
| C47 | H48 | 1.110269 |
| C47 | H49 | 1.114435 |
| C50 | H51 | 1.110413 |
| C50 | H52 | 1.112228 |
| C50 | C53 | 1.533088 |
| C53 | H55 | 1.110360 |
| C53 | H54 | 1.114365 |
| C53 | C59 | 1.534088 |
| C59 | H60 | 1.110976 |
| C59 | H61 | 1.110300 |
| C62 | H75 | 1.116111 |
| C62 | C63 | 1.540264 |
| C62 | C76 | 1.543349 |
| C63 | H73 | 1.107763 |
| C63 | H74 | 1.111556 |
| C63 | C64 | 1.535278 |
| C64 | H65 | 1.110332 |
| C64 | H66 | 1.114409 |
| C64 | C67 | 1.533362 |
| C67 | H69 | 1.112701 |
| C67 | H68 | 1.110397 |
| C67 | C70 | 1.532752 |
| C70 | H72 | 1.111090 |
| C70 | C76 | 1.533641 |
| C70 | H71 | 1.113747 |
| C76 | H78 | 1.107791 |
| C76 | H77 | 1.110042 |
| C79 | N80 | 1.174425 |
Solvation input
| CPCM Dielectric | -0.01908708Eh |
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 | -2026.77258347 | Eh |
| Nuclear Repulsion | 5452.96501396 | Eh |
| Electronic Energy | -7479.73759743 | Eh |
| One Electron Energy | -13677.74931276 | Eh |
| Two Electron Energy | 6198.01171533 | Eh |
| Potential Energy | -3966.93632336 | Eh |
| Kinetic Energy | 1940.16373989 | Eh |
| Virial Ratio | 2.04463997 | |
| MP2 Energy | -2030.04573583 | Eh |
| Dispersion correction | -0.079339903 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.09562 | -45.07393 | 2.02169 |
| y | -70.72294 | 72.55741 | 1.83448 |
| z | 5.41090 | -5.29410 | 0.11679 |
| μ [Debye] | 6.94528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2026.77258347 | Eh |
| CPCM Dielectric | -0.01908708 | Eh |
| Nuclear Repulsion | 5452.96501396 | Eh |
| MP2 Energy | -2030.04573583 | Eh |
| Dispersion correction | -0.079339903 | Eh |
Report data
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