SP_ts1-0bbeckm

Title:	SP_ts1-0bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337679
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C2H8NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

13
SP_ts1-0bbeckm
C	-1.251096	-0.168317	0.282878
N	-1.088462	0.941779	-0.113020
C	-2.731362	0.059273	-0.471030
H	-2.698757	-0.735424	-1.216978
H	-3.408201	-0.064644	0.375005
H	-2.941082	1.012241	-0.965855
H	-0.928278	-1.063995	0.801589
O	1.109559	0.232407	1.108831
H	1.883429	0.068378	0.530082
H	1.456196	0.656398	1.899636
O	3.172377	-0.298237	-0.613145
H	3.621459	0.371225	-1.137644
H	3.804217	-1.011084	-0.480350

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	H7	1.084210
C1	C3	1.676712
C1	N2	1.189747
C3	H6	1.094067
C3	H4	1.090433
C3	H5	1.090524
O8	H10	0.961924
O8	H9	0.980169
O11	H13	0.961773
O11	H12	0.961745

Total SCF energy

	Value	Units
Total Energy	-285.89678768616648	Eh
Nuclear Repulsion	166.71671336813344	Eh
Electronic Energy	-452.61349272569703	Eh
One Electron Energy	-711.50336526531373	Eh
Two Electron Energy	258.88987253961670	Eh
Potential Energy	-570.54773711924508	Eh
Kinetic Energy	284.65094943307861	Eh
Virial Ratio	2.00437672263370
Dispersion correction	-0.002061598	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-285.89678769	Eh
Final Single Point Energy	-285.89884928
Nuclear Repulsion	166.71671337	Eh
Dispersion correction	-0.002061598	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License