Title: | S4_trip |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237118 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Katzenburg, Felix |
Formula: | C24H22N2O5 |
Calculation type: | Geometry optimization Minimum |
Method: | DFT ( CAM-B3LYP D3 ) |
Calculation type: | Single point |
Method: | DFT ( CAM-B3LYP D3 ) |
Calculation type: | Geometry optimization |
Method: | DFT ( CAM-B3LYP D3 ) |
Calculation type: | Single point |
Method: | DFT ( CAM-B3LYP D3 ) |
Multiplicity | 3 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C2 | 1.191456 |
C2 | C18 | 1.538105 |
C2 | O3 | 1.372532 |
O3 | N4 | 1.369260 |
N4 | C5 | 1.411167 |
C5 | C12 | 1.448412 |
C5 | C6 | 1.447679 |
C6 | C11 | 1.413482 |
C6 | C7 | 1.413061 |
C7 | C8 | 1.388307 |
C7 | H32 | 1.089352 |
C8 | C9 | 1.395175 |
C8 | H33 | 1.092262 |
C9 | C10 | 1.395617 |
C9 | H34 | 1.091936 |
C10 | C11 | 1.386570 |
C10 | H35 | 1.092097 |
C11 | H36 | 1.089258 |
C12 | C13 | 1.414371 |
C12 | C17 | 1.412689 |
C13 | C14 | 1.387168 |
C13 | H37 | 1.090991 |
C14 | C15 | 1.396163 |
C14 | H38 | 1.092206 |
C15 | C16 | 1.395488 |
C15 | H39 | 1.091880 |
C16 | C17 | 1.388553 |
C16 | H40 | 1.092141 |
C17 | H41 | 1.089403 |
C18 | C19 | 1.520338 |
C18 | C20 | 1.515269 |
C18 | O21 | 1.446277 |
C19 | H42 | 1.099313 |
C19 | H44 | 1.098979 |
C19 | H43 | 1.096382 |
C20 | H46 | 1.097739 |
C20 | H45 | 1.097456 |
C20 | H47 | 1.097382 |
O21 | N22 | 1.365181 |
N22 | C23 | 1.359669 |
N22 | H48 | 1.017545 |
C23 | O24 | 1.349564 |
C23 | O31 | 1.204574 |
O24 | C25 | 1.387571 |
C25 | C30 | 1.389502 |
C25 | C26 | 1.389037 |
C26 | C27 | 1.391945 |
C26 | H49 | 1.090976 |
C27 | C28 | 1.393356 |
C27 | H50 | 1.091622 |
C28 | C29 | 1.393954 |
C28 | H51 | 1.091769 |
C29 | C30 | 1.392935 |
C29 | H52 | 1.092020 |
C30 | H53 | 1.090457 |
CPCM Dielectric | -0.03002901Eh |
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 | -1411.51296443 | Eh |
Nuclear Repulsion | 3199.35152487 | Eh |
Electronic Energy | -4610.86448930 | Eh |
One Electron Energy | -8286.85690672 | Eh |
Two Electron Energy | 3675.99241742 | Eh |
Potential Energy | -2809.70269539 | Eh |
Kinetic Energy | 1398.18973096 | Eh |
Virial Ratio | 2.00952892 | |
Dispersion correction | -0.065473778 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.98226 | -1.70424 | -0.72198 |
y | 7.24281 | -4.58983 | 2.65298 |
z | 0.85250 | -1.15250 | -0.30001 |
μ [Debye] | 7.03006 |
Total Energy | -1411.51296443 | Eh |
Final Single Point Energy | -1411.63332348 | |
CPCM Dielectric | -0.03002901 | Eh |
Nuclear Repulsion | 3199.35152487 | Eh |
Zero point vibrational energy | 0.41889485 | Eh |
<S^2> | 2.059 | (expected value: 2) |
Dispersion correction | -0.065473778 | Eh |
Total enthalpy | -1411.18586521 | Eh |
Final Gibbs free energy | -1411.26944044 | Eh |
Multiplicity | 3 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C2 | 1.191456 |
C2 | C18 | 1.538105 |
C2 | O3 | 1.372532 |
O3 | N4 | 1.369260 |
N4 | C5 | 1.411167 |
C5 | C12 | 1.448412 |
C5 | C6 | 1.447679 |
C6 | C11 | 1.413482 |
C6 | C7 | 1.413061 |
C7 | C8 | 1.388307 |
C7 | H32 | 1.089352 |
C8 | C9 | 1.395175 |
C8 | H33 | 1.092262 |
C9 | C10 | 1.395617 |
C9 | H34 | 1.091936 |
C10 | C11 | 1.386570 |
C10 | H35 | 1.092097 |
C11 | H36 | 1.089258 |
C12 | C13 | 1.414371 |
C12 | C17 | 1.412689 |
C13 | C14 | 1.387168 |
C13 | H37 | 1.090991 |
C14 | C15 | 1.396163 |
C14 | H38 | 1.092206 |
C15 | C16 | 1.395488 |
C15 | H39 | 1.091880 |
C16 | C17 | 1.388553 |
C16 | H40 | 1.092141 |
C17 | H41 | 1.089403 |
C18 | C19 | 1.520338 |
C18 | C20 | 1.515269 |
C18 | O21 | 1.446277 |
C19 | H42 | 1.099313 |
C19 | H44 | 1.098979 |
C19 | H43 | 1.096382 |
C20 | H46 | 1.097739 |
C20 | H45 | 1.097456 |
C20 | H47 | 1.097382 |
O21 | N22 | 1.365181 |
N22 | C23 | 1.359669 |
N22 | H48 | 1.017545 |
C23 | O24 | 1.349564 |
C23 | O31 | 1.204574 |
O24 | C25 | 1.387571 |
C25 | C30 | 1.389502 |
C25 | C26 | 1.389037 |
C26 | C27 | 1.391945 |
C26 | H49 | 1.090976 |
C27 | C28 | 1.393356 |
C27 | H50 | 1.091622 |
C28 | C29 | 1.393954 |
C28 | H51 | 1.091769 |
C29 | C30 | 1.392935 |
C29 | H52 | 1.092020 |
C30 | H53 | 1.090457 |
CPCM Dielectric | -0.03240246Eh |
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 | -1413.14255710 | Eh |
Nuclear Repulsion | 3157.98059481 | Eh |
Electronic Energy | -4571.12315191 | Eh |
One Electron Energy | -8206.80311636 | Eh |
Two Electron Energy | 3635.67996446 | Eh |
Potential Energy | -2819.86293177 | Eh |
Kinetic Energy | 1406.72037467 | Eh |
Virial Ratio | 2.00456536 | |
Dispersion correction | -0.065473778 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.98226 | -1.76046 | -0.77820 |
y | 7.24281 | -4.39444 | 2.84837 |
z | 0.85250 | -1.17856 | -0.32607 |
μ [Debye] | 7.55095 |
Total Energy | -1413.1425571 | Eh |
Final Single Point Energy | -1413.20803088 | |
CPCM Dielectric | -0.03240246 | Eh |
Nuclear Repulsion | 3157.98059481 | Eh |
<S^2> | 2.058 | (expected value: 2) |
Dispersion correction | -0.065473778 | Eh |