Title: | /Orca 14 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194876 |
Program: | Orca 4.2.1 - RELEASE |
Author: | von Wolff, Niklas |
Formula: | C20H29N2OPRu |
Calculation type: | Single point |
Method: | RKS |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Ru1 | P2 | 2.329061 |
Ru1 | N50 | 2.179661 |
Ru1 | N4 | 2.119901 |
Ru1 | H54 | 1.860850 |
Ru1 | H53 | 1.853660 |
Ru1 | C14 | 1.836348 |
Ru1 | H51 | 1.604396 |
P2 | C15 | 1.905254 |
P2 | C28 | 1.897228 |
P2 | C5 | 1.758736 |
O3 | C14 | 1.163864 |
N4 | C6 | 1.379379 |
N4 | C13 | 1.346352 |
C5 | C6 | 1.389275 |
C5 | H52 | 1.083581 |
C6 | C7 | 1.428291 |
C7 | C9 | 1.364896 |
C7 | H8 | 1.082281 |
C9 | C11 | 1.403705 |
C9 | H10 | 1.083335 |
C11 | C13 | 1.382067 |
C11 | H12 | 1.078852 |
C13 | C41 | 1.467719 |
C15 | C24 | 1.529225 |
C15 | C16 | 1.526371 |
C15 | C20 | 1.525970 |
C16 | H17 | 1.092999 |
C16 | H18 | 1.089516 |
C16 | H19 | 1.088446 |
C20 | H21 | 1.093043 |
C20 | H23 | 1.090855 |
C20 | H22 | 1.088258 |
C24 | H27 | 1.092477 |
C24 | H25 | 1.089583 |
C24 | H26 | 1.089541 |
C28 | C33 | 1.528620 |
C28 | C37 | 1.527220 |
C28 | C29 | 1.525012 |
C29 | H32 | 1.092746 |
C29 | H31 | 1.090633 |
C29 | H30 | 1.088244 |
C33 | H34 | 1.092661 |
C33 | H35 | 1.089840 |
C33 | H36 | 1.086240 |
C37 | H40 | 1.092249 |
C37 | H39 | 1.091898 |
C37 | H38 | 1.089758 |
C41 | C42 | 1.391541 |
C41 | N50 | 1.355994 |
C42 | C44 | 1.379935 |
C42 | H45 | 1.080359 |
C43 | C46 | 1.379592 |
C43 | N50 | 1.337418 |
C43 | H47 | 1.082021 |
C44 | C46 | 1.386169 |
C44 | H48 | 1.081940 |
C46 | H49 | 1.080669 |
CPCM Dielectric | -0.01834303Eh |
Parameters: |
|
Epsilon | 7.4257 |
Refrac | 1.3300 |
Epsilon function type | CPCM |
Radii (Å): |
|
Ru | 2.0700 |
P | 2.1200 |
O | 2.2940 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1400.57125651 | Eh |
Nuclear Repulsion | 2785.42324417 | Eh |
Electronic Energy | -4185.99450069 | Eh |
One Electron Energy | -7487.75878460 | Eh |
Two Electron Energy | 3301.76428391 | Eh |
Potential Energy | -2736.63924501 | Eh |
Kinetic Energy | 1336.06798849 | Eh |
Virial Ratio | 2.04827843 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -59.97693 | 62.07838 | 2.10145 |
y | 37.55733 | -37.18449 | 0.37284 |
z | 22.49590 | -22.21326 | 0.28264 |
μ [Debye] | 5.47224 |
Total Energy | -1400.57125651 | Eh |
CPCM Dielectric | -0.01834303 | Eh |
Nuclear Repulsion | 2785.42324417 | Eh |