SP_prod0-6beckm

Title:	SP_prod0-6beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337878
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C3H6NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

11
SP_prod0-6beckm
C	0.143365	-0.000401	1.351183
N	-0.266888	-0.000366	2.417979
C	0.654324	-0.000777	-0.034856
H	1.292914	0.894249	-0.134670
H	1.294421	-0.894797	-0.133879
O	-0.465231	-0.002052	-0.845253
C	-0.140282	-0.000335	-2.244235
H	0.427895	-0.898936	-2.506838
H	-1.096267	-0.002597	-2.762905
H	0.423112	0.901605	-2.505626
H	-0.640471	-0.000357	3.356489

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	C3	1.477221
C1	N2	1.142962
N2	H11	1.010131
C3	H4	1.104007
C3	H5	1.103993
C3	O6	1.382081
O6	C7	1.436226
C7	H9	1.087626
C7	H10	1.095095
C7	H8	1.095111

Total SCF energy

	Value	Units
Total Energy	-247.59528982258493	Eh
Nuclear Repulsion	165.92338108551579	Eh
Electronic Energy	-413.51864160549241	Eh
One Electron Energy	-655.13615412109107	Eh
Two Electron Energy	241.61751251559866	Eh
Potential Energy	-494.03153790080864	Eh
Kinetic Energy	246.43624807822368	Eh
Virial Ratio	2.00470321129055
Dispersion correction	-0.001695790	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-247.59528982	Eh
Final Single Point Energy	-247.59698561
Nuclear Repulsion	165.92338109	Eh
Dispersion correction	-0.001695790	Eh

Report data

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