SP_ts0-1bbeckm

Title:	SP_ts0-1bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337695
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_ts0-1bbeckm
C	-1.609416	-0.235378	-0.222354
N	-0.834367	0.005337	-1.107096
O	0.705511	1.003689	0.053962
H	1.538256	0.476842	0.014103
H	0.909094	1.870092	-0.315226
O	2.922597	-0.523506	0.019527
H	3.420584	-0.797312	-0.756463
H	3.532079	-0.548114	0.763417
C	-2.191145	-0.293651	1.119056
H	-3.152520	0.224926	1.127276
H	-2.326575	-1.335970	1.416506
H	-1.475767	0.207783	1.777598
H	-2.032947	-0.648359	-1.293387

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	N2	1.200589
C1	C9	1.463279
C1	H13	1.223537
N2	H13	1.377903
O3	H4	0.986215
O3	H5	0.963535
O6	H8	0.962001
O6	H7	0.961832
C9	H11	1.092358
C9	H12	1.094020
C9	H10	1.092351

Total SCF energy

	Value	Units
Total Energy	-285.91171730997303	Eh
Nuclear Repulsion	171.36847311498656	Eh
Electronic Energy	-457.28021958805630	Eh
One Electron Energy	-720.66022223074788	Eh
Two Electron Energy	263.38000264269158	Eh
Potential Energy	-570.57673198981684	Eh
Kinetic Energy	284.66501467984386	Eh
Virial Ratio	2.00437954285156
Dispersion correction	-0.002464377	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-285.91171731	Eh
Final Single Point Energy	-285.91418169
Nuclear Repulsion	171.36847311	Eh
Dispersion correction	-0.002464377	Eh

Report data

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