SP_sm3-0beckm

Title:	SP_sm3-0beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337762
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H8NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

14
SP_sm3-0beckm
C	0.487169	-0.279948	-0.237601
N	1.515976	0.459358	-0.259138
O	2.694480	-0.384945	0.453390
H	3.413593	-0.417199	-0.205775
H	2.997993	0.177084	1.191444
C	-0.774844	0.306270	-0.811250
H	-1.127195	-0.395616	-1.575313
H	-0.563447	1.266635	-1.288877
H	0.474192	-1.279245	0.197310
C	-1.788074	0.441853	0.305708
H	-1.606478	1.240948	1.020485
C	-2.857000	-0.342666	0.420456
H	-3.070158	-1.136875	-0.290588
H	-3.571898	-0.196667	1.223004

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	1.267076
C1	H9	1.089913
C1	C6	1.505125
N2	O3	1.615368
O3	H4	0.976044
O3	H5	0.976074
C6	H8	1.093214
C6	C10	1.514138
C6	H7	1.095713
C10	H11	1.087399
C10	C12	1.330879
C12	H14	1.084656
C12	H13	1.087101

Total SCF energy

	Value	Units
Total Energy	-286.85832233142077	Eh
Nuclear Repulsion	220.71771286512291	Eh
Electronic Energy	-507.57604430009661	Eh
One Electron Energy	-815.91582587303321	Eh
Two Electron Energy	308.33978157293660	Eh
Potential Energy	-572.35723631094777	Eh
Kinetic Energy	285.49891397952700	Eh
Virial Ratio	2.00476151846935
Dispersion correction	-0.002795849	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-286.85832233	Eh
Final Single Point Energy	-286.86111818
Nuclear Repulsion	220.71771287	Eh
Dispersion correction	-0.002795849	Eh

Report data

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