Title: | S5_trip |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237116 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Katzenburg, Felix |
Formula: | C25H24N2O5 |
Calculation type: | Geometry optimization Minimum |
Method: | UKS ( D3 ) |
Calculation type: | Single point |
Method: | UKS ( D3 ) |
Multiplicity | 3 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C2 | 1.191191 |
C2 | C18 | 1.538954 |
C2 | O3 | 1.374591 |
O3 | N4 | 1.368793 |
N4 | C5 | 1.409039 |
C5 | C12 | 1.452296 |
C5 | C6 | 1.445709 |
C6 | C11 | 1.415912 |
C6 | C7 | 1.413518 |
C7 | C8 | 1.387968 |
C7 | H33 | 1.087745 |
C8 | C9 | 1.395807 |
C8 | H34 | 1.092281 |
C9 | C10 | 1.396369 |
C9 | H35 | 1.091854 |
C10 | C11 | 1.386913 |
C10 | H36 | 1.092159 |
C11 | H37 | 1.090790 |
C12 | C13 | 1.412705 |
C12 | C17 | 1.412071 |
C13 | C14 | 1.387422 |
C13 | H38 | 1.089748 |
C14 | C15 | 1.395579 |
C14 | H39 | 1.092360 |
C15 | C16 | 1.394919 |
C15 | H40 | 1.091979 |
C16 | C17 | 1.388986 |
C16 | H41 | 1.092178 |
C17 | H42 | 1.089165 |
C18 | C19 | 1.518862 |
C18 | C20 | 1.516600 |
C18 | O21 | 1.445761 |
C19 | H43 | 1.099253 |
C19 | H45 | 1.098953 |
C19 | H44 | 1.095692 |
C20 | H46 | 1.097824 |
C20 | H47 | 1.097799 |
C20 | H48 | 1.097000 |
O21 | N22 | 1.367124 |
N22 | C23 | 1.363476 |
N22 | H49 | 1.017690 |
C23 | O24 | 1.337448 |
C23 | O32 | 1.208359 |
O24 | C25 | 1.423083 |
C25 | C26 | 1.508568 |
C25 | H51 | 1.099004 |
C25 | H50 | 1.098796 |
C26 | C27 | 1.397877 |
C26 | C31 | 1.394632 |
C27 | C28 | 1.390511 |
C27 | H52 | 1.092997 |
C28 | C29 | 1.395458 |
C28 | H53 | 1.092216 |
C29 | C30 | 1.391318 |
C29 | H54 | 1.092091 |
C30 | C31 | 1.394664 |
C30 | H55 | 1.091925 |
C31 | H56 | 1.090341 |
CPCM Dielectric | -0.03192995Eh |
Parameters: |
|
Epsilon | 20.7000 |
Refrac | 1.3590 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.8240 |
C | 2.0400 |
N | 1.8600 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -1450.78009265 | Eh |
Nuclear Repulsion | 3381.83793460 | Eh |
Electronic Energy | -4832.61802725 | Eh |
One Electron Energy | -8704.92839062 | Eh |
Two Electron Energy | 3872.31036337 | Eh |
Potential Energy | -2887.75724179 | Eh |
Kinetic Energy | 1436.97714914 | Eh |
Virial Ratio | 2.00960554 | |
Dispersion correction | -0.070693558 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 6.78596 | -5.73447 | 1.05148 |
y | 2.77309 | -1.19668 | 1.57641 |
z | 7.57940 | -5.44220 | 2.13720 |
μ [Debye] | 7.26008 |
Total Energy | -1450.78009265 | Eh |
CPCM Dielectric | -0.03192995 | Eh |
Nuclear Repulsion | 3381.8379346 | Eh |
Zero point vibrational energy | 0.44892851 | Eh |
<S^2> | 2.059 | (expected value: 2) |
Dispersion correction | -0.070693558 | Eh |
Multiplicity | 3 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C2 | 1.191191 |
C2 | C18 | 1.538954 |
C2 | O3 | 1.374591 |
O3 | N4 | 1.368793 |
N4 | C5 | 1.409039 |
C5 | C12 | 1.452296 |
C5 | C6 | 1.445709 |
C6 | C11 | 1.415912 |
C6 | C7 | 1.413518 |
C7 | C8 | 1.387968 |
C7 | H33 | 1.087745 |
C8 | C9 | 1.395807 |
C8 | H34 | 1.092281 |
C9 | C10 | 1.396369 |
C9 | H35 | 1.091854 |
C10 | C11 | 1.386913 |
C10 | H36 | 1.092159 |
C11 | H37 | 1.090790 |
C12 | C13 | 1.412705 |
C12 | C17 | 1.412071 |
C13 | C14 | 1.387422 |
C13 | H38 | 1.089748 |
C14 | C15 | 1.395579 |
C14 | H39 | 1.092360 |
C15 | C16 | 1.394919 |
C15 | H40 | 1.091979 |
C16 | C17 | 1.388986 |
C16 | H41 | 1.092178 |
C17 | H42 | 1.089165 |
C18 | C19 | 1.518862 |
C18 | C20 | 1.516600 |
C18 | O21 | 1.445761 |
C19 | H43 | 1.099253 |
C19 | H45 | 1.098953 |
C19 | H44 | 1.095692 |
C20 | H46 | 1.097824 |
C20 | H47 | 1.097799 |
C20 | H48 | 1.097000 |
O21 | N22 | 1.367124 |
N22 | C23 | 1.363476 |
N22 | H49 | 1.017690 |
C23 | O24 | 1.337448 |
C23 | O32 | 1.208359 |
O24 | C25 | 1.423083 |
C25 | C26 | 1.508568 |
C25 | H51 | 1.099004 |
C25 | H50 | 1.098796 |
C26 | C27 | 1.397877 |
C26 | C31 | 1.394632 |
C27 | C28 | 1.390511 |
C27 | H52 | 1.092997 |
C28 | C29 | 1.395458 |
C28 | H53 | 1.092216 |
C29 | C30 | 1.391318 |
C29 | H54 | 1.092091 |
C30 | C31 | 1.394664 |
C30 | H55 | 1.091925 |
C31 | H56 | 1.090341 |
CPCM Dielectric | -0.03372405Eh |
Parameters: |
|
Epsilon | 20.7000 |
Refrac | 1.3590 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.8240 |
C | 2.0400 |
N | 1.8600 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -1452.44706849 | Eh |
Nuclear Repulsion | 3369.48916819 | Eh |
Electronic Energy | -4821.93623667 | Eh |
One Electron Energy | -8681.96327698 | Eh |
Two Electron Energy | 3860.02704031 | Eh |
Potential Energy | -2898.25787086 | Eh |
Kinetic Energy | 1445.81080238 | Eh |
Virial Ratio | 2.00459000 | |
Dispersion correction | -0.070693558 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 6.78596 | -5.61723 | 1.16873 |
y | 2.77309 | -1.10308 | 1.67001 |
z | 7.57940 | -5.28175 | 2.29765 |
μ [Debye] | 7.80711 |
Total Energy | -1452.44706849 | Eh |
CPCM Dielectric | -0.03372405 | Eh |
Nuclear Repulsion | 3369.48916819 | Eh |
<S^2> | 2.058 | (expected value: 2) |
Dispersion correction | -0.070693558 | Eh |