SP_prod1-0beckm

Title:	SP_prod1-0beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337875
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C2H4N
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

7
SP_prod1-0beckm
C	-0.000176	-1.337416	-0.000660
N	-0.052118	-0.199183	-0.000772
C	-0.118203	1.231597	0.000370
H	-0.663941	1.542236	-0.891958
H	-0.640828	1.541698	0.906619
H	0.903588	1.614316	-0.012797
H	0.050318	-2.415993	-0.000802

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	1.139418
C1	H7	1.079758
N2	C3	1.432306
C3	H5	1.091140
C3	H4	1.091135
C3	H6	1.091194

Total SCF energy

	Value	Units
Total Energy	-133.05662200704063	Eh
Nuclear Repulsion	66.41515620765861	Eh
Electronic Energy	-199.47176715273596	Eh
One Electron Energy	-303.54884662994021	Eh
Two Electron Energy	104.07707947720425	Eh
Potential Energy	-265.45354581483087	Eh
Kinetic Energy	132.39692380779024	Eh
Virial Ratio	2.00498273056713
Dispersion correction	-0.000528951	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-133.05662201	Eh
Final Single Point Energy	-133.05715096
Nuclear Repulsion	66.41515621	Eh
Dispersion correction	-0.000528951	Eh

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