SP_ts0-9beckm

Title:	SP_ts0-9beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337680
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C6H7N2O
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

16
SP_ts0-9beckm
C	-1.056512	1.193633	0.000626
N	-1.123818	2.403660	0.000794
O	0.938024	3.039571	-0.000629
H	1.071071	3.605230	-0.772360
H	1.072241	3.604808	0.771209
C	-0.461514	-0.117419	0.000111
C	-1.264003	-1.262364	0.000902
C	0.935663	-0.215072	-0.001187
C	-0.607868	-2.489960	0.000349
H	-2.347426	-1.212197	0.001933
C	1.467577	-1.502195	-0.001637
H	1.567526	0.665176	-0.001813
N	0.721013	-2.607916	-0.000900
H	-1.175094	-3.415361	0.000925
H	2.543544	-1.646420	-0.002676
H	-2.219942	1.458404	0.001579

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	C6	1.439750
C1	N2	1.211897
C1	H16	1.193178
O3	H5	0.966044
O3	H4	0.966044
C6	C7	1.398173
C6	C8	1.400586
C7	C9	1.391943
C7	H10	1.084584
C8	H12	1.083553
C8	C11	1.392702
C9	N13	1.334106
C9	H14	1.085409
C11	N13	1.334158
C11	H15	1.085591

Total SCF energy

	Value	Units
Total Energy	-417.21902735679572	Eh
Nuclear Repulsion	399.80359465734853	Eh
Electronic Energy	-817.02260643975922	Eh
One Electron Energy	-1345.59396515889284	Eh
Two Electron Energy	528.57135871913363	Eh
Potential Energy	-832.53780660401276	Eh
Kinetic Energy	415.31877924721709	Eh
Virial Ratio	2.00457539654966
Dispersion correction	-0.004439368	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-417.21902736	Eh
Final Single Point Energy	-417.22346672
Nuclear Repulsion	399.80359466	Eh
Dispersion correction	-0.004439368	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License