Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome01-rxt/3m-cyjohnphos-6ome01-rxt-orcasp 3m_cyjohnphos_6ome01_rxt |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5452 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C35H44BO5PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | P27 | 2.234407 |
Pd1 | O2 | 1.991154 |
Pd1 | O8 | 2.105015 |
Pd1 | O4 | 2.144796 |
O2 | H3 | 0.978787 |
O4 | B7 | 1.553114 |
O4 | H6 | 0.978902 |
O5 | B7 | 1.430663 |
O5 | H25 | 0.971254 |
B7 | O8 | 1.553676 |
B7 | C9 | 1.609478 |
O8 | H26 | 0.983055 |
C9 | C10 | 1.394877 |
C9 | C11 | 1.429275 |
C10 | C14 | 1.423561 |
C10 | H21 | 1.102193 |
C11 | H19 | 1.103192 |
C11 | C12 | 1.388527 |
C12 | C13 | 1.426047 |
C12 | H20 | 1.102142 |
C13 | C18 | 1.427195 |
C13 | C14 | 1.441154 |
C14 | C15 | 1.428496 |
C15 | H23 | 1.101512 |
C15 | C16 | 1.381440 |
C16 | C17 | 1.429083 |
C16 | H24 | 1.099750 |
C17 | O83 | 1.363811 |
C17 | C18 | 1.393225 |
C18 | H22 | 1.098689 |
P27 | C28 | 1.852882 |
P27 | C66 | 1.865622 |
P27 | C49 | 1.866982 |
C28 | C37 | 1.425329 |
C28 | C29 | 1.414807 |
C29 | H36 | 1.099071 |
C29 | C30 | 1.399813 |
C30 | C32 | 1.402019 |
C30 | H31 | 1.100282 |
C32 | C34 | 1.398679 |
C32 | H33 | 1.100458 |
C34 | H35 | 1.100471 |
C34 | C37 | 1.415024 |
C37 | C38 | 1.490732 |
C38 | C47 | 1.411239 |
C38 | C39 | 1.415188 |
C39 | H40 | 1.101184 |
C39 | C41 | 1.404237 |
C41 | H42 | 1.099740 |
C41 | C43 | 1.405755 |
C43 | C45 | 1.402647 |
C43 | H44 | 1.100499 |
C45 | H46 | 1.100288 |
C45 | C47 | 1.405402 |
C47 | H48 | 1.097214 |
C49 | C63 | 1.542086 |
C49 | C50 | 1.539837 |
C49 | H62 | 1.113952 |
C50 | H61 | 1.110481 |
C50 | C51 | 1.534807 |
C50 | H60 | 1.109844 |
C51 | C54 | 1.532520 |
C51 | H53 | 1.114573 |
C51 | H52 | 1.110255 |
C54 | H56 | 1.110441 |
C54 | C57 | 1.532792 |
C54 | H55 | 1.110315 |
C57 | H58 | 1.114306 |
C57 | C63 | 1.534802 |
C57 | H59 | 1.109999 |
C63 | H64 | 1.112178 |
C63 | H65 | 1.110300 |
C66 | C80 | 1.537227 |
C66 | H79 | 1.113173 |
C66 | C67 | 1.539297 |
C67 | H78 | 1.113723 |
C67 | C68 | 1.535038 |
C67 | H77 | 1.107011 |
C68 | H69 | 1.110248 |
C68 | C71 | 1.532665 |
C68 | H70 | 1.112434 |
C71 | H73 | 1.113766 |
C71 | H72 | 1.110265 |
C71 | C74 | 1.532971 |
C74 | C80 | 1.536981 |
C74 | H76 | 1.110388 |
C74 | H75 | 1.112878 |
C80 | H82 | 1.109425 |
C80 | H81 | 1.111938 |
O83 | C84 | 1.412659 |
C84 | H87 | 1.113944 |
C84 | H86 | 1.113812 |
C84 | H85 | 1.106007 |
CPCM Dielectric | -0.01789097Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -2224.65651254 | Eh |
Nuclear Repulsion | 6173.53930320 | Eh |
Electronic Energy | -8398.19581573 | Eh |
One Electron Energy | -15392.42827863 | Eh |
Two Electron Energy | 6994.23246290 | Eh |
Potential Energy | -4362.22531459 | Eh |
Kinetic Energy | 2137.56880206 | Eh |
Virial Ratio | 2.04074148 | |
MP2 Energy | -2228.21547792 | Eh |
Dispersion correction | -0.083353912 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -36.79863 | 38.58039 | 1.78176 |
y | -74.40072 | 73.92272 | -0.47800 |
z | 90.09872 | -88.29952 | 1.79920 |
μ [Debye] | 6.54988 |
Total Energy | -2224.65651254 | Eh |
CPCM Dielectric | -0.01789097 | Eh |
Nuclear Repulsion | 6173.5393032 | Eh |
MP2 Energy | -2228.21547792 | Eh |
Dispersion correction | -0.083353912 | Eh |