SP_ts1-0beckm

Title:	SP_ts1-0beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337678
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C2H6NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

10
SP_ts1-0beckm
C	-0.216129	-0.352302	-0.038451
N	-0.053894	0.820772	0.076586
C	-1.820579	0.129676	0.034319
H	-2.178291	-0.220826	-0.934762
H	-2.147832	-0.405964	0.926390
H	-2.054592	1.193395	0.144870
H	0.133947	-1.372593	-0.146215
O	2.401532	-0.027472	-0.028063
H	2.963437	0.191478	-0.779327
H	2.972402	0.043834	0.744654

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	1.189814
C1	C3	1.676860
C1	H7	1.084048
C3	H4	1.090838
C3	H6	1.094752
C3	H5	1.090777
O8	H10	0.963363
O8	H9	0.963366

Total SCF energy

	Value	Units
Total Energy	-209.43394395528850	Eh
Nuclear Repulsion	113.72229411130076	Eh
Electronic Energy	-323.15622690531052	Eh
One Electron Energy	-501.57915414970216	Eh
Two Electron Energy	178.42292724439162	Eh
Potential Energy	-417.92886095984346	Eh
Kinetic Energy	208.49491700455496	Eh
Virial Ratio	2.00450383618087
Dispersion correction	-0.001359871	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-209.43394396	Eh
Final Single Point Energy	-209.43530383
Nuclear Repulsion	113.72229411	Eh
Dispersion correction	-0.001359871	Eh

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