Title: | /Reaction/Insertion_of_CO2 TS1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328078 |
Program: | Orca 5.0 - STABLE |
Author: | Bandeira, Nuno |
Formula: | C18H20BrN4O8Re |
Calculation type: | Single point |
Method: | DFT ( PBE0 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Re1 | N13 | 2.260726 |
Re1 | N7 | 2.137321 |
Re1 | O47 | 2.109589 |
Re1 | C6 | 1.916264 |
Re1 | C17 | 1.908132 |
Re1 | C14 | 1.894379 |
Br2 | C15 | 1.868937 |
O3 | C6 | 1.158037 |
O4 | C17 | 1.160195 |
O5 | C14 | 1.158754 |
N7 | N8 | 1.341000 |
N7 | C12 | 1.324822 |
N8 | C16 | 1.395672 |
N8 | C10 | 1.359885 |
C9 | C12 | 1.408776 |
C9 | C10 | 1.376336 |
C9 | H20 | 1.087240 |
C10 | H21 | 1.087096 |
C11 | C16 | 1.389435 |
C11 | C19 | 1.386744 |
C11 | H22 | 1.089194 |
C12 | H23 | 1.088989 |
N13 | C16 | 1.347945 |
N13 | C15 | 1.339903 |
C15 | C18 | 1.390245 |
C18 | C19 | 1.389826 |
C18 | H24 | 1.090008 |
C19 | H25 | 1.092248 |
N26 | C27 | 1.451232 |
N26 | C39 | 1.448121 |
N26 | C33 | 1.447575 |
C27 | C30 | 1.522870 |
C27 | H29 | 1.110365 |
C27 | H28 | 1.101746 |
C30 | O47 | 1.397114 |
C30 | H32 | 1.106004 |
C30 | H31 | 1.105611 |
C33 | C36 | 1.523234 |
C33 | H35 | 1.114506 |
C33 | H34 | 1.101440 |
C36 | O45 | 1.406000 |
C36 | H38 | 1.108015 |
C36 | H37 | 1.102209 |
C39 | C42 | 1.522070 |
C39 | H41 | 1.114305 |
C39 | H40 | 1.100774 |
C42 | O48 | 1.406311 |
C42 | H43 | 1.108091 |
C42 | H44 | 1.102188 |
O45 | H46 | 0.965465 |
O48 | H49 | 0.965374 |
C50 | O51 | 1.178672 |
C50 | O52 | 1.177854 |
CPCM Dielectric | -0.04853155Eh |
Parameters: |
|
Epsilon | 38.3000 |
Refrac | 1.4300 |
Epsilon function type | CPCM |
Radii (Å): |
|
Re | 2.4000 |
Br | 2.2200 |
O | 1.8240 |
C | 2.0400 |
N | 1.8600 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -20804.00855941 | Eh |
Nuclear Repulsion | 6666.57430993 | Eh |
Electronic Energy | -27470.58286934 | Eh |
One Electron Energy | -41884.86283767 | Eh |
Two Electron Energy | 14414.27996833 | Eh |
Potential Energy | -43882.80872936 | Eh |
Kinetic Energy | 23078.80016995 | Eh |
Virial Ratio | 1.90143371 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.03460 | 2.57578 | -5.45882 |
y | -9.36630 | 9.89935 | 0.53305 |
z | -82.19228 | 85.22351 | 3.03123 |
μ [Debye] | 15.92862 |
Total Energy | -20804.00855941 | Eh |
Final Single Point Energy | -20804.0865521 | |
CPCM Dielectric | -0.04853155 | Eh |
Nuclear Repulsion | 6666.57430993 | Eh |