Title: | /Orca TS0ox |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217005 |
Program: | Orca 4.2.1 - RELEASE |
Author: | von Wolff, Niklas |
Formula: | C22H41N2O2PRu |
Calculation type: | Single point |
Method: | RKS |
Multiplicity | 2 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
P1 | Ru61 | 2.294177 |
P1 | C17 | 1.905612 |
P1 | C30 | 1.896262 |
P1 | C6 | 1.851417 |
N2 | Ru61 | 2.291778 |
N2 | C43 | 1.491503 |
N2 | C54 | 1.483615 |
N2 | C14 | 1.477727 |
O3 | C50 | 1.167732 |
C4 | C11 | 1.394927 |
C4 | C9 | 1.390401 |
C4 | H51 | 1.091659 |
N5 | Ru61 | 2.123749 |
N5 | C8 | 1.359134 |
N5 | C13 | 1.343928 |
C6 | C8 | 1.465540 |
C6 | H53 | 1.264007 |
C6 | H7 | 1.100794 |
C8 | C9 | 1.400808 |
C9 | H10 | 1.090886 |
C11 | C13 | 1.394597 |
C11 | H12 | 1.090864 |
C13 | C14 | 1.497628 |
C14 | H15 | 1.103080 |
C14 | H16 | 1.101659 |
C17 | C22 | 1.529680 |
C17 | C18 | 1.528208 |
C17 | C26 | 1.525575 |
C18 | H20 | 1.101275 |
C18 | H19 | 1.099879 |
C18 | H21 | 1.096847 |
C22 | H24 | 1.100819 |
C22 | H25 | 1.100082 |
C22 | H23 | 1.099592 |
C26 | H28 | 1.101540 |
C26 | H29 | 1.100251 |
C26 | H27 | 1.097519 |
C30 | C31 | 1.529955 |
C30 | C39 | 1.527163 |
C30 | C35 | 1.527096 |
C31 | H33 | 1.101304 |
C31 | H32 | 1.100265 |
C31 | H34 | 1.096786 |
C35 | H37 | 1.101349 |
C35 | H36 | 1.099211 |
C35 | H38 | 1.097157 |
C39 | H41 | 1.101019 |
C39 | H42 | 1.100275 |
C39 | H40 | 1.097487 |
C43 | C44 | 1.512421 |
C43 | H48 | 1.102901 |
C43 | H49 | 1.100965 |
C44 | H47 | 1.099250 |
C44 | H46 | 1.098193 |
C44 | H45 | 1.097887 |
C50 | Ru61 | 1.838141 |
H52 | Ru61 | 1.561831 |
H53 | O62 | 1.297516 |
C54 | C57 | 1.506544 |
C54 | H55 | 1.104952 |
C54 | H56 | 1.101016 |
C57 | H58 | 1.098952 |
C57 | H60 | 1.098356 |
C57 | H59 | 1.097840 |
O62 | C63 | 1.376055 |
C63 | C66 | 1.517177 |
C63 | H64 | 1.126147 |
C63 | H65 | 1.113273 |
C66 | H68 | 1.098831 |
C66 | H67 | 1.098256 |
C66 | H69 | 1.098097 |
CPCM Dielectric | -0.06786285Eh |
Parameters: |
|
Epsilon | 7.4257 |
Refrac | 1.3300 |
Epsilon function type | CPCM |
Radii (Å): |
|
P | 2.1200 |
N | 1.8900 |
O | 2.2940 |
C | 1.8500 |
H | 1.2000 |
Ru | 2.0700 |
Value | Units | |
---|---|---|
Total Energy | -1558.98879671 | Eh |
Nuclear Repulsion | 3623.12203680 | Eh |
Electronic Energy | -5182.11083351 | Eh |
One Electron Energy | -9344.93378349 | Eh |
Two Electron Energy | 4162.82294997 | Eh |
Potential Energy | -3052.40076697 | Eh |
Kinetic Energy | 1493.41197026 | Eh |
Virial Ratio | 2.04391074 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -39.14634 | 37.62300 | -1.52334 |
y | 41.17865 | -42.75745 | -1.57881 |
z | 25.00309 | -22.48245 | 2.52064 |
μ [Debye] | 8.49387 |
Total Energy | -1558.98879671 | Eh |
CPCM Dielectric | -0.06786285 | Eh |
Nuclear Repulsion | 3623.1220368 | Eh |
<S^2> | 0.764 | (expected value: 0.75) |