SP_sm0-9bbeckm

Title:	SP_sm0-9bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337805
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C6H9N2O2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_sm0-9bbeckm
C	-1.048461	1.192593	-0.897497
N	-0.805301	2.353993	-0.431172
O	0.019953	2.266444	0.809335
H	1.005228	1.848548	0.629239
H	0.060984	3.186603	1.115786
O	2.178649	1.216936	0.366388
H	3.042725	1.644622	0.337588
H	2.283945	0.297719	0.642801
C	-0.656529	-0.155701	-0.450074
C	-0.631833	-0.546582	0.894134
C	-0.318004	-1.092766	-1.428241
C	-0.239497	-1.850269	1.187881
H	-0.941347	0.119716	1.690470
C	0.083617	-2.363283	-1.016781
H	-0.352426	-0.847086	-2.484763
H	-0.224543	-2.197417	2.217231
H	0.372613	-3.110677	-1.749517
N	0.132252	-2.738088	0.261849
H	-1.625140	1.284710	-1.819080

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C9	1.473667
C1	N2	1.274926
C1	H19	1.091036
N2	O3	1.492503
O3	H5	0.970715
O3	H4	1.085283
O6	H7	0.964558
O6	H8	0.965635
C9	C10	1.400105
C9	C11	1.396245
C10	C12	1.392772
C10	H13	1.083468
C11	H15	1.085257
C11	C14	1.394565
C12	H16	1.086415
C12	N18	1.335648
C14	N18	1.333319
C14	H17	1.085826

Total SCF energy

	Value	Units
Total Energy	-493.71664494291178	Eh
Nuclear Repulsion	522.81103821380191	Eh
Electronic Energy	-1016.52766952016952	Eh
One Electron Energy	-1695.02721087427039	Eh
Two Electron Energy	678.49954135410087	Eh
Potential Energy	-985.21380409772962	Eh
Kinetic Energy	491.49715915481784	Eh
Virial Ratio	2.00451576524249
Dispersion correction	-0.007092826	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-493.71664494	Eh
Final Single Point Energy	-493.72373777
Nuclear Repulsion	522.81103821	Eh
Dispersion correction	-0.007092826	Eh

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