GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn19-t3/3m-cyjohnphos-6cn19-t3-orcasp 3m_cyjohnphos_6cn19_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5490 |
| 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 | C7 | 2.014369 |
| Pd1 | O2 | 1.989027 |
| Pd1 | O4 | 2.194859 |
| Pd1 | P23 | 2.394219 |
| O2 | H3 | 0.976701 |
| O4 | H6 | 0.987961 |
| O4 | H5 | 0.983481 |
| C7 | C8 | 1.398914 |
| C7 | C9 | 1.433304 |
| C8 | H19 | 1.104165 |
| C8 | C12 | 1.426818 |
| C9 | C10 | 1.386821 |
| C9 | H17 | 1.101451 |
| C10 | H18 | 1.102084 |
| C10 | C11 | 1.427557 |
| C11 | C12 | 1.442834 |
| C11 | C16 | 1.419411 |
| C12 | C13 | 1.427115 |
| C13 | H21 | 1.101627 |
| C13 | C14 | 1.382774 |
| C14 | H22 | 1.099236 |
| C14 | C15 | 1.432625 |
| C15 | C16 | 1.399169 |
| C15 | C79 | 1.433150 |
| C16 | H20 | 1.100219 |
| P23 | C45 | 1.873646 |
| P23 | C24 | 1.859645 |
| P23 | C62 | 1.871619 |
| C24 | C33 | 1.425417 |
| C24 | C25 | 1.414471 |
| C25 | C26 | 1.400074 |
| C25 | H32 | 1.098636 |
| C26 | C28 | 1.401976 |
| C26 | H27 | 1.100426 |
| C28 | H29 | 1.100431 |
| C28 | C30 | 1.398381 |
| C30 | H31 | 1.100508 |
| C30 | C33 | 1.415888 |
| C33 | C34 | 1.490212 |
| C34 | C43 | 1.412687 |
| C34 | C35 | 1.417639 |
| C35 | H36 | 1.101184 |
| C35 | C37 | 1.406526 |
| C37 | C39 | 1.405195 |
| C37 | H38 | 1.100696 |
| C39 | C41 | 1.403366 |
| C39 | H40 | 1.100365 |
| C41 | C43 | 1.403602 |
| C41 | H42 | 1.099781 |
| C43 | H44 | 1.096723 |
| C45 | C59 | 1.540995 |
| C45 | C46 | 1.539891 |
| C45 | H58 | 1.113064 |
| C46 | H56 | 1.110051 |
| C46 | C47 | 1.534753 |
| C46 | H57 | 1.111834 |
| C47 | H48 | 1.110321 |
| C47 | C50 | 1.533487 |
| C47 | H49 | 1.113829 |
| C50 | H51 | 1.110242 |
| C50 | C53 | 1.533178 |
| C50 | H52 | 1.113190 |
| C53 | C59 | 1.534663 |
| C53 | H54 | 1.113859 |
| C53 | H55 | 1.110115 |
| C59 | H61 | 1.109348 |
| C59 | H60 | 1.113697 |
| C62 | H75 | 1.113514 |
| C62 | C76 | 1.535128 |
| C62 | C63 | 1.538700 |
| C63 | H74 | 1.114320 |
| C63 | C64 | 1.535259 |
| C63 | H73 | 1.108067 |
| C64 | C67 | 1.532847 |
| C64 | H66 | 1.112476 |
| C64 | H65 | 1.110377 |
| C67 | C70 | 1.533235 |
| C67 | H69 | 1.113813 |
| C67 | H68 | 1.110340 |
| C70 | H72 | 1.110503 |
| C70 | H71 | 1.112962 |
| C70 | C76 | 1.537134 |
| C76 | H78 | 1.110133 |
| C76 | H77 | 1.111978 |
| C79 | N80 | 1.174913 |
Solvation input
| CPCM Dielectric | -0.01939087Eh |
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 | -2026.77807541 | Eh |
| Nuclear Repulsion | 5197.40026189 | Eh |
| Electronic Energy | -7224.17833730 | Eh |
| One Electron Energy | -13165.72312017 | Eh |
| Two Electron Energy | 5941.54478287 | Eh |
| Potential Energy | -3966.97812750 | Eh |
| Kinetic Energy | 1940.20005209 | Eh |
| Virial Ratio | 2.04462325 | |
| MP2 Energy | -2030.04420376 | Eh |
| Dispersion correction | -0.075696236 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.37597 | -57.70801 | 4.66796 |
| y | 5.42739 | -3.72665 | 1.70074 |
| z | 4.06014 | -3.54346 | 0.51668 |
| μ [Debye] | 12.69610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2026.77807541 | Eh |
| CPCM Dielectric | -0.01939087 | Eh |
| Nuclear Repulsion | 5197.40026189 | Eh |
| MP2 Energy | -2030.04420376 | Eh |
| Dispersion correction | -0.075696236 | Eh |
Report data
This HTML file
