GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn13-t1/3e-pcy3-6cn13-t1-orcasp 3e_pcy3_6cn13_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5800 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.365795 |
| Pd1 | C9 | 2.312141 |
| Pd1 | O2 | 1.979423 |
| Pd1 | O4 | 2.102091 |
| Pd1 | P27 | 2.280808 |
| O2 | H3 | 0.978198 |
| O4 | H6 | 0.978172 |
| O4 | B7 | 1.583903 |
| O5 | H25 | 0.971956 |
| O5 | B7 | 1.450158 |
| B7 | O8 | 1.440920 |
| B7 | C9 | 1.649476 |
| O8 | H26 | 0.973437 |
| C9 | C11 | 1.442070 |
| C9 | C10 | 1.418311 |
| C10 | H21 | 1.103872 |
| C10 | C14 | 1.438644 |
| C11 | C12 | 1.378831 |
| C11 | H19 | 1.100354 |
| C12 | C13 | 1.435895 |
| C12 | H20 | 1.101664 |
| C13 | C18 | 1.418254 |
| C13 | C14 | 1.440254 |
| C14 | C15 | 1.422207 |
| C15 | H23 | 1.100798 |
| C15 | C16 | 1.385960 |
| C16 | H24 | 1.099028 |
| C16 | C17 | 1.428940 |
| C17 | C18 | 1.400811 |
| C17 | C79 | 1.433795 |
| C18 | H22 | 1.099969 |
| P27 | C62 | 1.868342 |
| P27 | C28 | 1.857417 |
| P27 | C45 | 1.853521 |
| C28 | H41 | 1.113501 |
| C28 | C42 | 1.538770 |
| C28 | C29 | 1.540822 |
| C29 | H40 | 1.109661 |
| C29 | H39 | 1.110505 |
| C29 | C30 | 1.534800 |
| C30 | H32 | 1.113358 |
| C30 | C33 | 1.534663 |
| C30 | H31 | 1.109979 |
| C33 | H35 | 1.113504 |
| C33 | C36 | 1.534041 |
| C33 | H34 | 1.109945 |
| C36 | H37 | 1.113144 |
| C36 | H38 | 1.110139 |
| C36 | C42 | 1.536735 |
| C42 | H44 | 1.109940 |
| C42 | H43 | 1.111920 |
| C45 | H61 | 1.114968 |
| C45 | C46 | 1.539847 |
| C45 | C58 | 1.538750 |
| C46 | H48 | 1.108335 |
| C46 | H47 | 1.112795 |
| C46 | C49 | 1.534036 |
| C49 | H57 | 1.112199 |
| C49 | C51 | 1.533491 |
| C49 | H50 | 1.110158 |
| C51 | C54 | 1.533915 |
| C51 | H52 | 1.113933 |
| C51 | H53 | 1.110120 |
| C54 | H55 | 1.110338 |
| C54 | H56 | 1.112818 |
| C54 | C58 | 1.537546 |
| C58 | H60 | 1.109040 |
| C58 | H59 | 1.112040 |
| C62 | C63 | 1.540644 |
| C62 | H75 | 1.114417 |
| C62 | C76 | 1.543876 |
| C63 | H64 | 1.109519 |
| C63 | C66 | 1.535272 |
| C63 | H65 | 1.109986 |
| C66 | C69 | 1.532358 |
| C66 | H67 | 1.110341 |
| C66 | H68 | 1.114227 |
| C69 | H74 | 1.110096 |
| C69 | H70 | 1.112587 |
| C69 | C71 | 1.532810 |
| C71 | H72 | 1.113970 |
| C71 | C76 | 1.533597 |
| C71 | H73 | 1.110152 |
| C76 | H77 | 1.111994 |
| C76 | H78 | 1.109771 |
| C79 | N80 | 1.174523 |
Solvation input
| CPCM Dielectric | -0.01728119Eh |
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 | -1975.65343822 | Eh |
| Nuclear Repulsion | 5010.81227051 | Eh |
| Electronic Energy | -6986.46570873 | Eh |
| One Electron Energy | -12730.73463673 | Eh |
| Two Electron Energy | 5744.26892800 | Eh |
| Potential Energy | -3865.24778077 | Eh |
| Kinetic Energy | 1889.59434255 | Eh |
| Virial Ratio | 2.04554369 | |
| MP2 Energy | -1978.80174525 | Eh |
| Dispersion correction | -0.070771497 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.53680 | -64.82212 | 2.71468 |
| y | 36.96644 | -34.84696 | 2.11949 |
| z | 59.88629 | -60.33743 | -0.45115 |
| μ [Debye] | 8.82895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1975.65343822 | Eh |
| CPCM Dielectric | -0.01728119 | Eh |
| Nuclear Repulsion | 5010.81227051 | Eh |
| MP2 Energy | -1978.80174525 | Eh |
| Dispersion correction | -0.070771497 | Eh |
Report data
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