GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-45-p1-h2o 3d-cyjohnphos-45-p1-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1309 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C58H72O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P23 | 2.457415 |
| Pd1 | O2 | 2.069561 |
| Pd1 | C6 | 2.034748 |
| Pd1 | P79 | 2.293456 |
| O2 | H3 | 0.975741 |
| O4 | H5 | 1.011382 |
| O4 | H135 | 0.974307 |
| C6 | C8 | 1.429543 |
| C6 | C7 | 1.395600 |
| C7 | C11 | 1.427125 |
| C7 | H18 | 1.102680 |
| C8 | H16 | 1.099588 |
| C8 | C9 | 1.389886 |
| C9 | H17 | 1.102312 |
| C9 | C10 | 1.424658 |
| C10 | C15 | 1.425626 |
| C10 | C11 | 1.442560 |
| C11 | C12 | 1.426905 |
| C12 | H21 | 1.102017 |
| C12 | C13 | 1.387121 |
| C13 | H22 | 1.100851 |
| C13 | C14 | 1.422168 |
| C14 | C15 | 1.387453 |
| C14 | H19 | 1.100667 |
| C15 | H20 | 1.101684 |
| P23 | C45 | 1.881812 |
| P23 | C24 | 1.859805 |
| P23 | C62 | 1.899896 |
| C24 | C43 | 1.413912 |
| C24 | C25 | 1.419459 |
| C25 | C32 | 1.494696 |
| C25 | C26 | 1.412789 |
| C26 | H27 | 1.100697 |
| C26 | C28 | 1.400282 |
| C28 | H29 | 1.100752 |
| C28 | C30 | 1.401140 |
| C30 | C43 | 1.399384 |
| C30 | H31 | 1.100589 |
| C32 | C33 | 1.410354 |
| C32 | C41 | 1.411475 |
| C33 | H34 | 1.100879 |
| C33 | C35 | 1.404202 |
| C35 | H36 | 1.100893 |
| C35 | C37 | 1.404085 |
| C37 | H38 | 1.100801 |
| C37 | C39 | 1.404584 |
| C39 | H40 | 1.101064 |
| C39 | C41 | 1.403348 |
| C41 | H42 | 1.104050 |
| C43 | H44 | 1.102688 |
| C45 | C46 | 1.536930 |
| C45 | H58 | 1.111014 |
| C45 | C59 | 1.535047 |
| C46 | C47 | 1.534384 |
| C46 | H56 | 1.109776 |
| C46 | H57 | 1.110962 |
| C47 | H48 | 1.111499 |
| C47 | C50 | 1.533140 |
| C47 | H49 | 1.113108 |
| C50 | H52 | 1.113346 |
| C50 | H51 | 1.110350 |
| C50 | C53 | 1.533834 |
| C53 | C59 | 1.534860 |
| C53 | H55 | 1.110619 |
| C53 | H54 | 1.114112 |
| C59 | H60 | 1.106392 |
| C59 | H61 | 1.108168 |
| C62 | C63 | 1.543143 |
| C62 | C76 | 1.538470 |
| C62 | H75 | 1.112500 |
| C63 | H73 | 1.107903 |
| C63 | H74 | 1.113109 |
| C63 | C64 | 1.533604 |
| C64 | H65 | 1.110971 |
| C64 | C67 | 1.532031 |
| C64 | H66 | 1.113682 |
| C67 | H68 | 1.110741 |
| C67 | C70 | 1.532141 |
| C67 | H69 | 1.113951 |
| C70 | H72 | 1.110608 |
| C70 | C76 | 1.536875 |
| C70 | H71 | 1.111869 |
| C76 | H77 | 1.112977 |
| C76 | H78 | 1.104203 |
| P79 | C80 | 1.868745 |
| P79 | C118 | 1.878883 |
| P79 | C101 | 1.880702 |
| C80 | C81 | 1.424002 |
| C80 | C99 | 1.414916 |
| C81 | C82 | 1.414234 |
| C81 | C88 | 1.497277 |
| C82 | C84 | 1.400541 |
| C82 | H83 | 1.100722 |
| C84 | H85 | 1.100351 |
| C84 | C86 | 1.400537 |
| C86 | H87 | 1.100240 |
| C86 | C99 | 1.400178 |
| C88 | C89 | 1.411193 |
| C88 | C97 | 1.410219 |
| C89 | C91 | 1.402984 |
| C89 | H90 | 1.099654 |
| C91 | C93 | 1.404037 |
| C91 | H92 | 1.100622 |
| C93 | C95 | 1.403818 |
| C93 | H94 | 1.100395 |
| C95 | H96 | 1.100544 |
| C95 | C97 | 1.402795 |
| C97 | H98 | 1.098765 |
| C99 | H100 | 1.100018 |
| C101 | H114 | 1.112323 |
| C101 | C102 | 1.537591 |
| C101 | C115 | 1.536680 |
| C102 | H112 | 1.109213 |
| C102 | C103 | 1.534836 |
| C102 | H113 | 1.111190 |
| C103 | H104 | 1.110311 |
| C103 | H105 | 1.112939 |
| C103 | C106 | 1.534633 |
| C106 | C109 | 1.534069 |
| C106 | H108 | 1.113483 |
| C106 | H107 | 1.110229 |
| C109 | C115 | 1.537260 |
| C109 | H111 | 1.110593 |
| C109 | H110 | 1.113144 |
| C115 | H116 | 1.112543 |
| C115 | H117 | 1.108352 |
| C118 | C119 | 1.539402 |
| C118 | H131 | 1.106769 |
| C118 | C132 | 1.542479 |
| C119 | H130 | 1.110936 |
| C119 | H129 | 1.107910 |
| C119 | C120 | 1.532456 |
| C120 | H122 | 1.112554 |
| C120 | H121 | 1.110699 |
| C120 | C123 | 1.531833 |
| C123 | H124 | 1.110303 |
| C123 | C126 | 1.532302 |
| C123 | H125 | 1.113662 |
| C126 | H127 | 1.113948 |
| C126 | C132 | 1.535531 |
| C126 | H128 | 1.110110 |
| C132 | H134 | 1.107354 |
| C132 | H133 | 1.107851 |
Solvation input
| CPCM Dielectric | -0.02237302Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3206.05447124 | Eh |
| Nuclear Repulsion | 11641.53545989 | Eh |
| Electronic Energy | -14847.58993114 | Eh |
| One Electron Energy | -27637.93909701 | Eh |
| Two Electron Energy | 12790.34916587 | Eh |
| Potential Energy | -6321.42345840 | Eh |
| Kinetic Energy | 3115.36898716 | Eh |
| Virial Ratio | 2.02910907 | |
| MP2 Energy | -3211.08206258 | Eh |
| Dispersion correction | -0.139576527 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.09511 | -14.82437 | 2.27074 |
| y | 79.00261 | -75.99878 | 3.00383 |
| z | 58.65399 | -58.03606 | 0.61793 |
| μ [Debye] | 9.69924 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3206.05447124 | Eh |
| CPCM Dielectric | -0.02237302 | Eh |
| Nuclear Repulsion | 11641.53545989 | Eh |
| MP2 Energy | -3211.08206258 | Eh |
| Dispersion correction | -0.139576527 | Eh |
Report data
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