GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-43-t3-lig/3m-cyjohnphos-43-t3-lig-orcasp 3m-cyjohnphos-43-t3-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4244 |
| 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 | 2.408597 |
| Pd1 | O4 | 2.202520 |
| Pd1 | O2 | 1.997668 |
| Pd1 | C6 | 2.028515 |
| O2 | H3 | 0.976935 |
| O4 | H135 | 0.981092 |
| O4 | H5 | 1.028094 |
| C6 | C8 | 1.433935 |
| C6 | C7 | 1.394739 |
| C7 | H18 | 1.102316 |
| C7 | C11 | 1.427301 |
| C8 | H16 | 1.106943 |
| C8 | C9 | 1.389611 |
| C9 | H17 | 1.102464 |
| C9 | C10 | 1.424526 |
| C10 | C11 | 1.443645 |
| C10 | C15 | 1.425741 |
| C11 | C12 | 1.427226 |
| C12 | C13 | 1.387298 |
| C12 | H21 | 1.101799 |
| C13 | H22 | 1.100907 |
| C13 | C14 | 1.422230 |
| C14 | H19 | 1.100652 |
| C14 | C15 | 1.387793 |
| C15 | H20 | 1.101838 |
| P23 | C24 | 1.856027 |
| P23 | C62 | 1.869161 |
| P23 | C45 | 1.881742 |
| C24 | C25 | 1.426821 |
| C24 | C43 | 1.412259 |
| C25 | C32 | 1.496442 |
| C25 | C26 | 1.410969 |
| C26 | H27 | 1.100803 |
| C26 | C28 | 1.401046 |
| C28 | H29 | 1.100547 |
| C28 | C30 | 1.400388 |
| C30 | C43 | 1.401688 |
| C30 | H31 | 1.100646 |
| C32 | C41 | 1.410416 |
| C32 | C33 | 1.409775 |
| C33 | H34 | 1.100157 |
| C33 | C35 | 1.402583 |
| C35 | C37 | 1.404676 |
| C35 | H36 | 1.100729 |
| C37 | H38 | 1.100737 |
| C37 | C39 | 1.401914 |
| C39 | H40 | 1.100235 |
| C39 | C41 | 1.404108 |
| C41 | H42 | 1.099656 |
| C43 | H44 | 1.095876 |
| C45 | H58 | 1.113669 |
| C45 | C59 | 1.542074 |
| C45 | C46 | 1.542351 |
| C46 | H57 | 1.110819 |
| C46 | H56 | 1.106841 |
| C46 | C47 | 1.534689 |
| C47 | H48 | 1.108596 |
| C47 | C50 | 1.531691 |
| C47 | H49 | 1.113405 |
| C50 | H51 | 1.110482 |
| C50 | H52 | 1.114088 |
| C50 | C53 | 1.532185 |
| C53 | C59 | 1.536331 |
| C53 | H55 | 1.110488 |
| C53 | H54 | 1.113825 |
| C59 | H60 | 1.109640 |
| C59 | H61 | 1.106806 |
| C62 | H75 | 1.113081 |
| C62 | C76 | 1.534939 |
| C62 | C63 | 1.539375 |
| C63 | H73 | 1.107541 |
| C63 | H74 | 1.113473 |
| C63 | C64 | 1.534415 |
| C64 | C67 | 1.534379 |
| C64 | H65 | 1.110720 |
| C64 | H66 | 1.111914 |
| C67 | H68 | 1.110639 |
| C67 | H69 | 1.114223 |
| C67 | C70 | 1.535147 |
| C70 | C76 | 1.536923 |
| C70 | H72 | 1.110821 |
| C70 | H71 | 1.113223 |
| C76 | H77 | 1.111240 |
| C76 | H78 | 1.108965 |
| P79 | C80 | 1.857203 |
| P79 | C118 | 1.874308 |
| P79 | C101 | 1.885688 |
| C80 | C99 | 1.415543 |
| C80 | C81 | 1.422851 |
| C81 | C88 | 1.490514 |
| C81 | C82 | 1.412256 |
| C82 | H83 | 1.100928 |
| C82 | C84 | 1.401040 |
| C84 | H85 | 1.100546 |
| C84 | C86 | 1.402410 |
| C86 | H87 | 1.100357 |
| C86 | C99 | 1.400896 |
| C88 | C89 | 1.410974 |
| C88 | C97 | 1.410468 |
| C89 | H90 | 1.099814 |
| C89 | C91 | 1.402375 |
| C91 | H92 | 1.100599 |
| C91 | C93 | 1.404479 |
| C93 | H94 | 1.100403 |
| C93 | C95 | 1.404080 |
| C95 | H96 | 1.100608 |
| C95 | C97 | 1.402895 |
| C97 | H98 | 1.100824 |
| C99 | H100 | 1.101612 |
| C101 | C115 | 1.537345 |
| C101 | C102 | 1.542874 |
| C101 | H114 | 1.114117 |
| C102 | H113 | 1.112765 |
| C102 | C103 | 1.533022 |
| C102 | H112 | 1.106667 |
| C103 | C106 | 1.532886 |
| C103 | H104 | 1.109856 |
| C103 | H105 | 1.113641 |
| C106 | C109 | 1.534436 |
| C106 | H107 | 1.110395 |
| C106 | H108 | 1.113620 |
| C109 | C115 | 1.536049 |
| C109 | H110 | 1.113834 |
| C109 | H111 | 1.110544 |
| C115 | H116 | 1.113922 |
| C115 | H117 | 1.109516 |
| C118 | C132 | 1.537823 |
| C118 | H131 | 1.107110 |
| C118 | C119 | 1.537043 |
| C119 | H129 | 1.109588 |
| C119 | C120 | 1.532383 |
| C119 | H130 | 1.116551 |
| C120 | H122 | 1.113852 |
| C120 | C123 | 1.532682 |
| C120 | H121 | 1.111029 |
| C123 | H124 | 1.110366 |
| C123 | C126 | 1.532931 |
| C123 | H125 | 1.113639 |
| C126 | C132 | 1.534973 |
| C126 | H127 | 1.114052 |
| C126 | H128 | 1.110977 |
| C132 | H133 | 1.108992 |
| C132 | H134 | 1.109096 |
Solvation input
| CPCM Dielectric | -0.02102850Eh |
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 | -3206.03290565 | Eh |
| Nuclear Repulsion | 11478.62210925 | Eh |
| Electronic Energy | -14684.65501489 | Eh |
| One Electron Energy | -27314.30562293 | Eh |
| Two Electron Energy | 12629.65060803 | Eh |
| Potential Energy | -6321.41783234 | Eh |
| Kinetic Energy | 3115.38492670 | Eh |
| Virial Ratio | 2.02909688 | |
| MP2 Energy | -3211.04557986 | Eh |
| Dispersion correction | -0.135603876 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 86.69779 | -85.74797 | 0.94982 |
| y | 94.04695 | -92.18105 | 1.86589 |
| z | 9.43370 | -10.94361 | -1.50991 |
| μ [Debye] | 6.56135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3206.03290565 | Eh |
| CPCM Dielectric | -0.0210285 | Eh |
| Nuclear Repulsion | 11478.62210925 | Eh |
| MP2 Energy | -3211.04557986 | Eh |
| Dispersion correction | -0.135603876 | Eh |
Report data
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