Title: | TS4BBn |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195068 |
Program: | Orca 4.2.1 - RELEASE |
Author: | von Wolff, Niklas |
Formula: | C25H39N2O4PRu |
Calculation type: | Single point |
Method: | RKS |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Ru1 | P2 | 2.263690 |
Ru1 | N3 | 2.239036 |
Ru1 | N6 | 2.140506 |
Ru1 | C48 | 1.827737 |
Ru1 | H54 | 1.812469 |
Ru1 | H50 | 1.657441 |
P2 | C31 | 1.894948 |
P2 | C18 | 1.887757 |
P2 | C7 | 1.853927 |
N3 | C15 | 1.472087 |
N3 | C45 | 1.470337 |
N3 | H44 | 1.026532 |
O4 | C48 | 1.166690 |
C5 | C10 | 1.385511 |
C5 | C12 | 1.384832 |
C5 | H49 | 1.082230 |
N6 | C9 | 1.346108 |
N6 | C14 | 1.342168 |
C7 | C9 | 1.492372 |
C7 | H8 | 1.095014 |
C7 | H51 | 1.091724 |
C9 | C10 | 1.387251 |
C10 | H11 | 1.081524 |
C12 | C14 | 1.384374 |
C12 | H13 | 1.081359 |
C14 | C15 | 1.491893 |
C15 | H16 | 1.095242 |
C15 | H17 | 1.094374 |
C18 | C23 | 1.528771 |
C18 | C19 | 1.526092 |
C18 | C27 | 1.525960 |
C19 | H20 | 1.092738 |
C19 | H22 | 1.089326 |
C19 | H21 | 1.088311 |
C23 | H25 | 1.092602 |
C23 | H26 | 1.089921 |
C23 | H24 | 1.085749 |
C27 | H29 | 1.092385 |
C27 | H28 | 1.090376 |
C27 | H30 | 1.089072 |
C31 | C36 | 1.530462 |
C31 | C32 | 1.527183 |
C31 | C40 | 1.524558 |
C32 | H34 | 1.092437 |
C32 | H35 | 1.089563 |
C32 | H33 | 1.088471 |
C36 | H38 | 1.092063 |
C36 | H39 | 1.090863 |
C36 | H37 | 1.090052 |
C40 | H43 | 1.092887 |
C40 | H42 | 1.090676 |
C40 | H41 | 1.088455 |
C45 | C62 | 1.497178 |
C45 | H47 | 1.099107 |
C45 | H46 | 1.090627 |
O52 | C53 | 1.241224 |
C53 | C55 | 1.521573 |
C53 | O60 | 1.388837 |
C55 | O58 | 1.402363 |
C55 | H57 | 1.101698 |
C55 | H56 | 1.089078 |
O58 | H59 | 0.964885 |
O60 | H61 | 0.968832 |
C62 | C64 | 1.393777 |
C62 | C63 | 1.391018 |
C63 | C65 | 1.386971 |
C63 | H68 | 1.084173 |
C64 | C66 | 1.386172 |
C64 | H69 | 1.085561 |
C65 | C67 | 1.386726 |
C65 | H70 | 1.082877 |
C66 | C67 | 1.388135 |
C66 | H71 | 1.083235 |
C67 | H72 | 1.082661 |
CPCM Dielectric | -0.02807495Eh |
Parameters: |
|
Epsilon | 7.4257 |
Refrac | 1.3300 |
Epsilon function type | CPCM |
Radii (Å): |
|
Ru | 2.0700 |
P | 2.1200 |
N | 1.8900 |
O | 2.2940 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1822.84834731 | Eh |
Nuclear Repulsion | 4458.88309218 | Eh |
Electronic Energy | -6281.73143949 | Eh |
One Electron Energy | -11403.47045208 | Eh |
Two Electron Energy | 5121.73901259 | Eh |
Potential Energy | -3580.01695830 | Eh |
Kinetic Energy | 1757.16861099 | Eh |
Virial Ratio | 2.03737816 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 10.08853 | -13.17121 | -3.08268 |
y | 40.83621 | -40.06846 | 0.76775 |
z | 16.44060 | -13.97481 | 2.46579 |
μ [Debye] | 10.22184 |
Total Energy | -1822.84834731 | Eh |
CPCM Dielectric | -0.02807495 | Eh |
Nuclear Repulsion | 4458.88309218 | Eh |