SP_sm0-0bbeckm

Title:	SP_sm0-0bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337823
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	CH6NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

10
SP_sm0-0bbeckm
C	-1.893064	-0.306080	-0.535999
N	-0.964319	0.493974	-0.220395
O	-0.056362	-0.216731	0.750807
H	0.938139	-0.173710	0.311307
H	-0.065083	0.332248	1.555632
H	-1.998853	-1.316238	-0.144772
H	-2.608233	0.101184	-1.247780
O	2.167574	-0.110289	-0.238217
H	2.414890	0.561781	-0.884379
H	2.761687	-0.866070	-0.313955

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	1.088101
C1	H6	1.088425
C1	N2	1.265804
N2	O3	1.507555
O3	H4	1.088138
O3	H5	0.974268
O8	H9	0.964556
O8	H10	0.964319

Total SCF energy

	Value	Units
Total Energy	-246.61112939535138	Eh
Nuclear Repulsion	128.71915826009797	Eh
Electronic Energy	-375.33028538366409	Eh
One Electron Energy	-583.87175176955020	Eh
Two Electron Energy	208.54146638588608	Eh
Potential Energy	-492.19541538125065	Eh
Kinetic Energy	245.58428598589930	Eh
Virial Ratio	2.00418122603134
Dispersion correction	-0.001592419	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-246.6111294	Eh
Final Single Point Energy	-246.61272181
Nuclear Repulsion	128.71915826	Eh
Dispersion correction	-0.001592419	Eh

Report data

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