SP_prod6-6beckm

Title:	SP_prod6-6beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337827
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H10NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

18
SP_prod6-6beckm
C	0.193469	0.456083	-0.536467
N	-0.113440	0.507105	0.563879
C	-0.446805	0.505539	1.973999
H	-1.486377	0.152189	2.037678
H	-0.387122	1.552089	2.305957
C	0.570595	0.382082	-1.960776
H	0.722771	1.416977	-2.310255
H	1.541899	-0.139689	-2.000416
O	-0.457537	-0.286129	-2.603985
C	-0.209966	-0.457026	-4.004389
H	0.692140	-1.057316	-4.165797
H	-1.078042	-0.983223	-4.395360
H	-0.112222	0.515308	-4.499750
O	0.466924	-0.326285	2.573467
C	0.243873	-0.463831	3.982111
H	-0.743604	-0.896754	4.175756
H	1.016783	-1.141769	4.337013
H	0.341319	0.504176	4.485467

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	1.475248
C1	N2	1.143485
N2	C3	1.448990
C3	H4	1.099828
C3	H5	1.099557
C3	O14	1.373388
C6	H8	1.103290
C6	H7	1.102860
C6	O9	1.384659
O9	C10	1.432351
C10	H12	1.087795
C10	H13	1.095614
C10	H11	1.095535
O14	C15	1.432811
C15	H17	1.087633
C15	H18	1.095400
C15	H16	1.095460

Total SCF energy

	Value	Units
Total Energy	-401.45970147653912	Eh
Nuclear Repulsion	356.69969158343707	Eh
Electronic Energy	-758.15938512466380	Eh
One Electron Energy	-1240.20846876575933	Eh
Two Electron Energy	482.04908364109554	Eh
Potential Energy	-801.05133590257515	Eh
Kinetic Energy	399.59163442603608	Eh
Virial Ratio	2.00467494033799
Dispersion correction	-0.003487791	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-401.45970148	Eh
Final Single Point Energy	-401.46318927
Nuclear Repulsion	356.69969158	Eh
Dispersion correction	-0.003487791	Eh

Report data

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