Title: | /3c-phdavephos/3c-phdavephos-14-ts-t1-t2 3c-phdavephos-14-ts-t1-t2-orcasp |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1395 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C36H35BNO4PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | C9 | 2.163095 |
Pd1 | O2 | 1.991207 |
Pd1 | O4 | 2.085134 |
Pd1 | P28 | 2.306121 |
O2 | H3 | 0.978736 |
O4 | B7 | 1.506897 |
O4 | H6 | 0.983349 |
O5 | H27 | 0.972232 |
O5 | B7 | 1.413033 |
B7 | C9 | 1.918752 |
B7 | O8 | 1.415251 |
O8 | H26 | 0.974026 |
C9 | C11 | 1.438976 |
C9 | C10 | 1.403087 |
C10 | C14 | 1.423254 |
C10 | H21 | 1.100856 |
C11 | H19 | 1.100748 |
C11 | C12 | 1.384317 |
C12 | C13 | 1.429943 |
C12 | H20 | 1.102044 |
C13 | C18 | 1.423697 |
C13 | C14 | 1.443710 |
C14 | C15 | 1.426602 |
C15 | H24 | 1.101520 |
C15 | C16 | 1.386943 |
C16 | H25 | 1.100568 |
C16 | C17 | 1.421529 |
C17 | C18 | 1.388865 |
C17 | H22 | 1.100786 |
C18 | H23 | 1.101411 |
P28 | C29 | 1.835999 |
P28 | C40 | 1.853244 |
P28 | C51 | 1.848824 |
C29 | C30 | 1.412757 |
C29 | C38 | 1.410301 |
C30 | C32 | 1.403744 |
C30 | H31 | 1.104901 |
C32 | C34 | 1.404033 |
C32 | H33 | 1.100942 |
C34 | C36 | 1.404464 |
C34 | H35 | 1.100828 |
C36 | C38 | 1.403384 |
C36 | H37 | 1.100889 |
C38 | H39 | 1.099307 |
C40 | C49 | 1.407733 |
C40 | C41 | 1.414738 |
C41 | C43 | 1.400994 |
C41 | H42 | 1.100862 |
C43 | H44 | 1.100665 |
C43 | C45 | 1.406325 |
C45 | C47 | 1.402310 |
C45 | H46 | 1.100612 |
C47 | H48 | 1.100798 |
C47 | C49 | 1.405494 |
C49 | H50 | 1.099733 |
C51 | C60 | 1.423353 |
C51 | C52 | 1.412042 |
C52 | C53 | 1.401017 |
C52 | H59 | 1.100443 |
C53 | H54 | 1.100256 |
C53 | C55 | 1.402039 |
C55 | C57 | 1.399866 |
C55 | H56 | 1.100544 |
C57 | C60 | 1.414982 |
C57 | H58 | 1.100494 |
C60 | C61 | 1.488860 |
C61 | C62 | 1.411946 |
C61 | C70 | 1.428645 |
C62 | H63 | 1.101230 |
C62 | C64 | 1.403516 |
C64 | C66 | 1.402851 |
C64 | H65 | 1.099361 |
C66 | C68 | 1.399984 |
C66 | H67 | 1.100771 |
C68 | C70 | 1.416260 |
C68 | H69 | 1.097050 |
C70 | N71 | 1.409438 |
N71 | C72 | 1.455939 |
N71 | C76 | 1.458947 |
C72 | H75 | 1.107034 |
C72 | H74 | 1.118160 |
C72 | H73 | 1.110053 |
C76 | H79 | 1.104897 |
C76 | H78 | 1.108141 |
C76 | H77 | 1.117614 |
CPCM Dielectric | -0.01925085Eh |
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 |
N | 1.8900 |
Value | Units | |
---|---|---|
Total Energy | -2236.81985608 | Eh |
Nuclear Repulsion | 6210.86160924 | Eh |
Electronic Energy | -8447.68146532 | Eh |
One Electron Energy | -15481.82952914 | Eh |
Two Electron Energy | 7034.14806382 | Eh |
Potential Energy | -4386.46630260 | Eh |
Kinetic Energy | 2149.64644653 | Eh |
Virial Ratio | 2.04055244 | |
MP2 Energy | -2240.36413974 | Eh |
Dispersion correction | -0.084710686 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 26.59262 | -25.42679 | 1.16583 |
y | 2.46737 | -2.07820 | 0.38917 |
z | 54.50696 | -52.60292 | 1.90404 |
μ [Debye] | 5.76041 |
Total Energy | -2236.81985608 | Eh |
CPCM Dielectric | -0.01925085 | Eh |
Nuclear Repulsion | 6210.86160924 | Eh |
MP2 Energy | -2240.36413974 | Eh |
Dispersion correction | -0.084710686 | Eh |