Title: | /3d-pcpt3/3d-pcpt3-99-lig/3d-pcpt3-99-lig-orcasp 3d-pcpt3-99-lig-orcasp |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4898 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C15H27P |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
P1 | C2 | 1.882171 |
P1 | C16 | 1.883951 |
P1 | C30 | 1.879208 |
C2 | C12 | 1.563233 |
C2 | H15 | 1.111871 |
C2 | C3 | 1.547140 |
C3 | H10 | 1.113715 |
C3 | H11 | 1.108471 |
C3 | C4 | 1.534466 |
C4 | H5 | 1.109145 |
C4 | H6 | 1.112173 |
C4 | C7 | 1.535390 |
C7 | H9 | 1.110548 |
C7 | C12 | 1.549383 |
C7 | H8 | 1.108534 |
C12 | H13 | 1.108415 |
C12 | H14 | 1.109101 |
C16 | H17 | 1.110660 |
C16 | C27 | 1.564784 |
C16 | C18 | 1.545408 |
C18 | H26 | 1.111395 |
C18 | C20 | 1.535679 |
C18 | H19 | 1.108734 |
C20 | C22 | 1.537079 |
C20 | H21 | 1.112229 |
C20 | H25 | 1.109416 |
C22 | C27 | 1.547692 |
C22 | H23 | 1.108474 |
C22 | H24 | 1.111615 |
C27 | H28 | 1.108637 |
C27 | H29 | 1.107818 |
C30 | H31 | 1.113267 |
C30 | C32 | 1.540552 |
C30 | C41 | 1.552126 |
C32 | H34 | 1.108236 |
C32 | H33 | 1.113105 |
C32 | C35 | 1.535625 |
C35 | C37 | 1.544508 |
C35 | H40 | 1.111076 |
C35 | H36 | 1.108850 |
C37 | H38 | 1.108302 |
C37 | H39 | 1.109103 |
C37 | C41 | 1.557515 |
C41 | H42 | 1.107019 |
C41 | H43 | 1.110522 |
CPCM Dielectric | -0.00421097Eh |
Parameters: |
|
Epsilon | 2.2099 |
Refrac | 1.4224 |
Epsilon function type | CPCM |
Radii (Å): |
|
P | 2.1200 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -926.95651367 | Eh |
Nuclear Repulsion | 1320.66377132 | Eh |
Electronic Energy | -2247.62028499 | Eh |
One Electron Energy | -3889.01897829 | Eh |
Two Electron Energy | 1641.39869330 | Eh |
Potential Energy | -1850.82046688 | Eh |
Kinetic Energy | 923.86395321 | Eh |
Virial Ratio | 2.00334742 | |
MP2 Energy | -928.20692792 | Eh |
Dispersion correction | -0.028459807 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -1.53370 | 1.45778 | -0.07592 |
y | 0.09532 | -0.25764 | -0.16232 |
z | -4.94397 | 4.26321 | -0.68076 |
μ [Debye] | 1.78929 |
Total Energy | -926.95651367 | Eh |
CPCM Dielectric | -0.00421097 | Eh |
Nuclear Repulsion | 1320.66377132 | Eh |
MP2 Energy | -928.20692792 | Eh |
Dispersion correction | -0.028459807 | Eh |