GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn09-c3/3h-ptbu3-6cn09-c3-orcasp 3h_ptbu3_6cn09_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5660 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H36NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.961948 |
| Pd1 | O4 | 2.068757 |
| Pd1 | P23 | 2.320480 |
| Pd1 | O2 | 2.287640 |
| O2 | H3 | 0.975942 |
| O2 | H6 | 1.064088 |
| O4 | H5 | 0.976507 |
| C7 | C8 | 1.394394 |
| C7 | C9 | 1.431449 |
| C8 | H19 | 1.101643 |
| C8 | C12 | 1.425964 |
| C9 | H17 | 1.100066 |
| C9 | C10 | 1.385694 |
| C10 | H18 | 1.101669 |
| C10 | C11 | 1.427623 |
| C11 | C16 | 1.418836 |
| C11 | C12 | 1.443260 |
| C12 | C13 | 1.427644 |
| C13 | C14 | 1.382729 |
| C13 | H21 | 1.101210 |
| C14 | H22 | 1.099213 |
| C14 | C15 | 1.432476 |
| C15 | C63 | 1.432981 |
| C15 | C16 | 1.399288 |
| C16 | H20 | 1.100205 |
| P23 | C37 | 1.946181 |
| P23 | C50 | 1.946663 |
| P23 | C24 | 1.947932 |
| C24 | C25 | 1.542679 |
| C24 | C29 | 1.542027 |
| C24 | C33 | 1.541067 |
| C25 | H26 | 1.110628 |
| C25 | H27 | 1.102143 |
| C25 | H28 | 1.102269 |
| C29 | H31 | 1.110349 |
| C29 | H32 | 1.105001 |
| C29 | H30 | 1.104741 |
| C33 | H34 | 1.104114 |
| C33 | H35 | 1.110804 |
| C33 | H36 | 1.105787 |
| C37 | C42 | 1.542768 |
| C37 | C38 | 1.541130 |
| C37 | C46 | 1.539302 |
| C38 | H41 | 1.110545 |
| C38 | H40 | 1.104770 |
| C38 | H39 | 1.108509 |
| C42 | H44 | 1.110722 |
| C42 | H45 | 1.102902 |
| C42 | H43 | 1.108859 |
| C46 | H47 | 1.111187 |
| C46 | H48 | 1.103819 |
| C46 | H49 | 1.105658 |
| C50 | C51 | 1.545778 |
| C50 | C55 | 1.542019 |
| C50 | C59 | 1.538478 |
| C51 | H52 | 1.109550 |
| C51 | H54 | 1.110829 |
| C51 | H53 | 1.103777 |
| C55 | H56 | 1.106799 |
| C55 | H58 | 1.110707 |
| C55 | H57 | 1.106106 |
| C59 | H62 | 1.110983 |
| C59 | H61 | 1.105854 |
| C59 | H60 | 1.105256 |
| C63 | N64 | 1.175040 |
Solvation input
| CPCM Dielectric | -0.01781884Eh |
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 | -1568.43536064 | Eh |
| Nuclear Repulsion | 3313.12521058 | Eh |
| Electronic Energy | -4881.56057122 | Eh |
| One Electron Energy | -8787.02542217 | Eh |
| Two Electron Energy | 3905.46485095 | Eh |
| Potential Energy | -3052.29971800 | Eh |
| Kinetic Energy | 1483.86435736 | Eh |
| Virial Ratio | 2.05699376 | |
| MP2 Energy | -1570.90707518 | Eh |
| Dispersion correction | -0.058344494 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.70526 | 10.40373 | 4.69846 |
| y | -115.85122 | 114.46684 | -1.38438 |
| z | 10.70920 | -10.87653 | -0.16733 |
| μ [Debye] | 12.45742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1568.43536064 | Eh |
| CPCM Dielectric | -0.01781884 | Eh |
| Nuclear Repulsion | 3313.12521058 | Eh |
| MP2 Energy | -1570.90707518 | Eh |
| Dispersion correction | -0.058344494 | Eh |
Report data
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