Title: | /Orca 6 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217019 |
Program: | Orca 4.2.1 - RELEASE |
Author: | von Wolff, Niklas |
Formula: | C20H36N2OPRu |
Calculation type: | Single point |
Method: | RKS |
Multiplicity | 2 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Ru1 | N3 | 2.299429 |
Ru1 | P2 | 2.271557 |
Ru1 | N6 | 2.101366 |
Ru1 | C51 | 1.833696 |
Ru1 | H53 | 1.619247 |
P2 | C18 | 1.901891 |
P2 | C31 | 1.901646 |
P2 | C7 | 1.862133 |
N3 | C44 | 1.486689 |
N3 | C15 | 1.479513 |
N3 | C55 | 1.479233 |
O4 | C51 | 1.180744 |
C5 | C10 | 1.407927 |
C5 | C12 | 1.403314 |
C5 | H52 | 1.091416 |
N6 | C14 | 1.373274 |
N6 | C9 | 1.372182 |
C7 | C9 | 1.495872 |
C7 | H54 | 1.105010 |
C7 | H8 | 1.101572 |
C9 | C10 | 1.384342 |
C10 | H11 | 1.092810 |
C12 | C14 | 1.383950 |
C12 | H13 | 1.093063 |
C14 | C15 | 1.493260 |
C15 | H16 | 1.105110 |
C15 | H17 | 1.104831 |
C18 | C23 | 1.530442 |
C18 | C19 | 1.527419 |
C18 | C27 | 1.524118 |
C19 | H21 | 1.101908 |
C19 | H20 | 1.100271 |
C19 | H22 | 1.098835 |
C23 | H25 | 1.101640 |
C23 | H26 | 1.101203 |
C23 | H24 | 1.100224 |
C27 | H29 | 1.102585 |
C27 | H30 | 1.100709 |
C27 | H28 | 1.098898 |
C31 | C32 | 1.530955 |
C31 | C36 | 1.528300 |
C31 | C40 | 1.526317 |
C32 | H34 | 1.102324 |
C32 | H35 | 1.101931 |
C32 | H33 | 1.100114 |
C36 | H38 | 1.102271 |
C36 | H37 | 1.099450 |
C36 | H39 | 1.096189 |
C40 | H42 | 1.101975 |
C40 | H43 | 1.100361 |
C40 | H41 | 1.099166 |
C44 | C45 | 1.513906 |
C44 | H50 | 1.101937 |
C44 | H49 | 1.101708 |
C45 | H48 | 1.099569 |
C45 | H46 | 1.098837 |
C45 | H47 | 1.098353 |
C55 | C58 | 1.507590 |
C55 | H56 | 1.106650 |
C55 | H57 | 1.101576 |
C58 | H61 | 1.099094 |
C58 | H59 | 1.098989 |
C58 | H60 | 1.098457 |
CPCM Dielectric | -0.02189975Eh |
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 | -1404.72799368 | Eh |
Nuclear Repulsion | 2970.01758981 | Eh |
Electronic Energy | -4374.74558348 | Eh |
One Electron Energy | -7861.51974779 | Eh |
Two Electron Energy | 3486.77416430 | Eh |
Potential Energy | -2744.25329527 | Eh |
Kinetic Energy | 1339.52530159 | Eh |
Virial Ratio | 2.04867597 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -20.93668 | 18.51493 | -2.42175 |
y | 42.02054 | -42.27926 | -0.25872 |
z | 30.78459 | -28.64609 | 2.13850 |
μ [Debye] | 8.23832 |
Total Energy | -1404.72799368 | Eh |
CPCM Dielectric | -0.02189975 | Eh |
Nuclear Repulsion | 2970.01758981 | Eh |
<S^2> | 0.766 | (expected value: 0.75) |