GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-47-oacu-ref 3d-cyjohnphos-47-oacu-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1307 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C56H74O8P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O29 | 2.079687 |
| Pd1 | O7 | 2.049875 |
| Pd1 | P31 | 2.238584 |
| Pd1 | O14 | 2.187011 |
| Pd2 | O28 | 2.191094 |
| Pd2 | O21 | 2.027176 |
| Pd2 | O14 | 2.097232 |
| Pd2 | P87 | 2.251704 |
| H3 | C5 | 1.109395 |
| H4 | C5 | 1.105268 |
| C5 | C6 | 1.523307 |
| C5 | H9 | 1.106240 |
| C6 | O7 | 1.314872 |
| C6 | O8 | 1.235723 |
| H10 | C12 | 1.105403 |
| H11 | C12 | 1.108707 |
| C12 | H16 | 1.106836 |
| C12 | C13 | 1.510859 |
| C13 | O14 | 1.338358 |
| C13 | O15 | 1.228596 |
| H17 | C19 | 1.106705 |
| H18 | C19 | 1.104894 |
| C19 | H23 | 1.110135 |
| C19 | C20 | 1.525669 |
| C20 | O21 | 1.319661 |
| C20 | O22 | 1.232883 |
| H24 | C26 | 1.104332 |
| H25 | C26 | 1.108068 |
| C26 | C27 | 1.510014 |
| C26 | H30 | 1.109413 |
| C27 | O29 | 1.288420 |
| C27 | O28 | 1.266624 |
| P31 | C49 | 1.863714 |
| P31 | C32 | 1.865952 |
| P31 | C66 | 1.851529 |
| C32 | C33 | 1.540724 |
| C32 | C46 | 1.539765 |
| C32 | H45 | 1.111578 |
| C33 | H44 | 1.111611 |
| C33 | H43 | 1.105747 |
| C33 | C34 | 1.534560 |
| C34 | C37 | 1.534497 |
| C34 | H35 | 1.110277 |
| C34 | H36 | 1.112617 |
| C37 | H38 | 1.110164 |
| C37 | H39 | 1.113634 |
| C37 | C40 | 1.534778 |
| C40 | H42 | 1.110483 |
| C40 | C46 | 1.536661 |
| C40 | H41 | 1.112269 |
| C46 | H47 | 1.110520 |
| C46 | H48 | 1.106751 |
| C49 | C63 | 1.542745 |
| C49 | H62 | 1.113240 |
| C49 | C50 | 1.540036 |
| C50 | C52 | 1.535404 |
| C50 | H51 | 1.108737 |
| C50 | H61 | 1.111237 |
| C52 | H53 | 1.113538 |
| C52 | C55 | 1.533174 |
| C52 | H54 | 1.110248 |
| C55 | C58 | 1.533798 |
| C55 | H56 | 1.110127 |
| C55 | H57 | 1.113483 |
| C58 | C63 | 1.535344 |
| C58 | H59 | 1.112552 |
| C58 | H60 | 1.110275 |
| C63 | H65 | 1.108408 |
| C63 | H64 | 1.109255 |
| C66 | C75 | 1.425671 |
| C66 | C67 | 1.412332 |
| C67 | C69 | 1.401128 |
| C67 | H68 | 1.097377 |
| C69 | H70 | 1.100381 |
| C69 | C71 | 1.400738 |
| C71 | H74 | 1.100334 |
| C71 | C72 | 1.399800 |
| C72 | C75 | 1.410510 |
| C72 | H73 | 1.100394 |
| C75 | C76 | 1.489230 |
| C76 | C85 | 1.410351 |
| C76 | C77 | 1.411794 |
| C77 | C79 | 1.402289 |
| C77 | H78 | 1.101154 |
| C79 | H80 | 1.100754 |
| C79 | C81 | 1.404885 |
| C81 | C82 | 1.403341 |
| C81 | H84 | 1.100594 |
| C82 | C85 | 1.402384 |
| C82 | H83 | 1.099987 |
| C85 | H86 | 1.102088 |
| P87 | C105 | 1.855229 |
| P87 | C126 | 1.862958 |
| P87 | C88 | 1.875050 |
| C88 | H101 | 1.110362 |
| C88 | C102 | 1.540718 |
| C88 | C89 | 1.541898 |
| C89 | H100 | 1.106768 |
| C89 | C90 | 1.535874 |
| C89 | H99 | 1.109419 |
| C90 | H92 | 1.112472 |
| C90 | H91 | 1.110658 |
| C90 | C93 | 1.533699 |
| C93 | C96 | 1.533231 |
| C93 | H95 | 1.113738 |
| C93 | H94 | 1.110474 |
| C96 | H97 | 1.113008 |
| C96 | H98 | 1.110451 |
| C96 | C102 | 1.535384 |
| C102 | H104 | 1.105009 |
| C102 | H103 | 1.111126 |
| C105 | C106 | 1.427291 |
| C105 | C124 | 1.411822 |
| C106 | C118 | 1.410678 |
| C106 | C107 | 1.491148 |
| C107 | C108 | 1.412386 |
| C107 | C116 | 1.409966 |
| C108 | C109 | 1.402833 |
| C108 | H115 | 1.101101 |
| C109 | H110 | 1.100713 |
| C109 | C111 | 1.404298 |
| C111 | C113 | 1.403851 |
| C111 | H112 | 1.100691 |
| C113 | H114 | 1.098502 |
| C113 | C116 | 1.401514 |
| C116 | H117 | 1.100420 |
| C118 | C120 | 1.399824 |
| C118 | H119 | 1.099758 |
| C120 | C122 | 1.400276 |
| C120 | H121 | 1.100397 |
| C122 | C124 | 1.401045 |
| C122 | H123 | 1.100141 |
| C124 | H125 | 1.097037 |
| C126 | C140 | 1.541834 |
| C126 | H127 | 1.110246 |
| C126 | C128 | 1.538216 |
| C128 | H130 | 1.111229 |
| C128 | H129 | 1.109617 |
| C128 | C131 | 1.537032 |
| C131 | C134 | 1.534070 |
| C131 | H132 | 1.113283 |
| C131 | H133 | 1.110606 |
| C134 | C135 | 1.533901 |
| C134 | H138 | 1.113948 |
| C134 | H139 | 1.110484 |
| C135 | H137 | 1.109873 |
| C135 | C140 | 1.534634 |
| C135 | H136 | 1.112723 |
| C140 | H141 | 1.108590 |
| C140 | H142 | 1.110606 |
Solvation input
| CPCM Dielectric | -0.02494748Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| H | 1.2000 |
| C | 1.8500 |
| O | 2.2940 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3709.30845798 | Eh |
| Nuclear Repulsion | 14230.12316284 | Eh |
| Electronic Energy | -17939.43162082 | Eh |
| One Electron Energy | -33562.27161685 | Eh |
| Two Electron Energy | 15622.83999603 | Eh |
| Potential Energy | -7247.60020273 | Eh |
| Kinetic Energy | 3538.29174475 | Eh |
| Virial Ratio | 2.04833313 | |
| MP2 Energy | -3715.12088144 | Eh |
| Dispersion correction | -0.148344733 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.05379 | -4.26102 | -1.20723 |
| y | 51.47450 | -49.45160 | 2.02290 |
| z | 58.23046 | -56.21799 | 2.01247 |
| μ [Debye] | 7.87528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3709.30845798 | Eh |
| CPCM Dielectric | -0.02494748 | Eh |
| Nuclear Repulsion | 14230.12316284 | Eh |
| MP2 Energy | -3715.12088144 | Eh |
| Dispersion correction | -0.148344733 | Eh |
Report data
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