GENERAL INFO
| Title: | /2g-pcy3/2g-pcy3-70-c2dim 2g-pcy3-70-c2dim-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1788 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C56H82O2P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.108352 |
| Pd1 | C56 | 1.984915 |
| Pd1 | O74 | 2.151609 |
| Pd1 | P4 | 2.248880 |
| Pd1 | Pd73 | 2.909702 |
| O2 | H3 | 0.975765 |
| O2 | Pd73 | 2.151335 |
| P4 | C13 | 1.867228 |
| P4 | C39 | 1.877530 |
| P4 | C21 | 1.868842 |
| C5 | C16 | 1.534172 |
| C5 | H19 | 1.110158 |
| C5 | H20 | 1.112847 |
| C5 | C6 | 1.534166 |
| C6 | H8 | 1.110226 |
| C6 | H9 | 1.113852 |
| C6 | C7 | 1.534392 |
| C7 | C10 | 1.538095 |
| C7 | H12 | 1.110489 |
| C7 | H11 | 1.113266 |
| C10 | C13 | 1.538716 |
| C10 | H14 | 1.109185 |
| C10 | H15 | 1.110684 |
| C13 | C16 | 1.539249 |
| C13 | H53 | 1.112853 |
| C16 | H17 | 1.108601 |
| C16 | H18 | 1.112524 |
| C21 | C32 | 1.541205 |
| C21 | H55 | 1.114017 |
| C21 | C22 | 1.537416 |
| C22 | C23 | 1.536607 |
| C22 | H24 | 1.110205 |
| C22 | H25 | 1.111646 |
| C23 | C26 | 1.533971 |
| C23 | H28 | 1.110449 |
| C23 | H27 | 1.113372 |
| C26 | H31 | 1.113755 |
| C26 | H30 | 1.110252 |
| C26 | C29 | 1.534417 |
| C29 | C32 | 1.534634 |
| C29 | H34 | 1.110017 |
| C29 | H33 | 1.113199 |
| C32 | H35 | 1.109571 |
| C32 | H36 | 1.110687 |
| C37 | H51 | 1.110870 |
| C37 | H52 | 1.113406 |
| C37 | C38 | 1.534178 |
| C37 | C46 | 1.532082 |
| C38 | C39 | 1.540594 |
| C38 | H40 | 1.109400 |
| C38 | H41 | 1.113284 |
| C39 | C42 | 1.539594 |
| C39 | H54 | 1.113849 |
| C42 | H45 | 1.112489 |
| C42 | H44 | 1.109708 |
| C42 | C43 | 1.535472 |
| C43 | H48 | 1.109576 |
| C43 | C46 | 1.532395 |
| C43 | H47 | 1.113557 |
| C46 | H50 | 1.112582 |
| C46 | H49 | 1.110245 |
| C56 | C58 | 1.433905 |
| C56 | C57 | 1.395033 |
| C57 | H68 | 1.100078 |
| C57 | C61 | 1.427289 |
| C58 | H66 | 1.101410 |
| C58 | C59 | 1.388452 |
| C59 | H67 | 1.102307 |
| C59 | C60 | 1.426212 |
| C60 | C65 | 1.425297 |
| C60 | C61 | 1.442586 |
| C61 | C62 | 1.427437 |
| C62 | H71 | 1.102028 |
| C62 | C63 | 1.387727 |
| C63 | H72 | 1.100931 |
| C63 | C64 | 1.421788 |
| C64 | C65 | 1.388054 |
| C64 | H69 | 1.100631 |
| C65 | H70 | 1.101753 |
| Pd73 | C128 | 1.984677 |
| Pd73 | P76 | 2.248395 |
| Pd73 | O74 | 2.108226 |
| O74 | H75 | 0.975714 |
| P76 | C85 | 1.867398 |
| P76 | C111 | 1.877186 |
| P76 | C93 | 1.868390 |
| C77 | C78 | 1.534103 |
| C77 | C88 | 1.534207 |
| C77 | H91 | 1.110156 |
| C77 | H92 | 1.112875 |
| C78 | H80 | 1.110233 |
| C78 | H81 | 1.113867 |
| C78 | C79 | 1.534360 |
| C79 | C82 | 1.538097 |
| C79 | H84 | 1.110485 |
| C79 | H83 | 1.113285 |
| C82 | C85 | 1.538660 |
| C82 | H87 | 1.110776 |
| C82 | H86 | 1.109170 |
| C85 | H125 | 1.113003 |
| C85 | C88 | 1.539259 |
| C88 | H89 | 1.108547 |
| C88 | H90 | 1.112438 |
| C93 | C104 | 1.541149 |
| C93 | H127 | 1.114056 |
| C93 | C94 | 1.537329 |
| C94 | C95 | 1.536719 |
| C94 | H97 | 1.111690 |
| C94 | H96 | 1.110238 |
| C95 | C98 | 1.534126 |
| C95 | H100 | 1.110443 |
| C95 | H99 | 1.113368 |
| C98 | H103 | 1.113762 |
| C98 | C101 | 1.534359 |
| C98 | H102 | 1.110262 |
| C101 | H106 | 1.110024 |
| C101 | C104 | 1.534578 |
| C101 | H105 | 1.113164 |
| C104 | H107 | 1.109581 |
| C104 | H108 | 1.110678 |
| C109 | C118 | 1.532086 |
| C109 | C110 | 1.534097 |
| C109 | H124 | 1.113406 |
| C109 | H123 | 1.110895 |
| C110 | C111 | 1.540630 |
| C110 | H113 | 1.113445 |
| C110 | H112 | 1.109437 |
| C111 | C114 | 1.539601 |
| C111 | H126 | 1.113767 |
| C114 | C115 | 1.535497 |
| C114 | H116 | 1.109759 |
| C114 | H117 | 1.112454 |
| C115 | H119 | 1.113550 |
| C115 | C118 | 1.532513 |
| C115 | H120 | 1.109592 |
| C118 | H121 | 1.110232 |
| C118 | H122 | 1.112481 |
| C128 | C130 | 1.433964 |
| C128 | C129 | 1.395095 |
| C129 | C133 | 1.427421 |
| C129 | H140 | 1.100279 |
| C130 | H138 | 1.101409 |
| C130 | C131 | 1.388356 |
| C131 | H139 | 1.102311 |
| C131 | C132 | 1.426190 |
| C132 | C137 | 1.425264 |
| C132 | C133 | 1.442594 |
| C133 | C134 | 1.427454 |
| C134 | C135 | 1.387752 |
| C134 | H143 | 1.102064 |
| C135 | C136 | 1.421769 |
| C135 | H144 | 1.100925 |
| C136 | H141 | 1.100628 |
| C136 | C137 | 1.388037 |
| C137 | H142 | 1.101770 |
Solvation input
| CPCM Dielectric | -0.02046148Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3263.54636677 | Eh |
| Nuclear Repulsion | 12042.69796695 | Eh |
| Electronic Energy | -15306.24433371 | Eh |
| One Electron Energy | -28572.90267807 | Eh |
| Two Electron Energy | 13266.65834435 | Eh |
| Potential Energy | -6357.14254214 | Eh |
| Kinetic Energy | 3093.59617537 | Eh |
| Virial Ratio | 2.05493613 | |
| MP2 Energy | -3268.82481772 | Eh |
| Dispersion correction | -0.141463418 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.23975 | -54.65735 | 0.58239 |
| y | 1.40453 | -1.39570 | 0.00883 |
| z | -145.61305 | 144.07549 | -1.53756 |
| μ [Debye] | 4.17919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3263.54636677 | Eh |
| CPCM Dielectric | -0.02046148 | Eh |
| Nuclear Repulsion | 12042.69796695 | Eh |
| MP2 Energy | -3268.82481772 | Eh |
| Dispersion correction | -0.141463418 | Eh |
Report data
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