SP_ts0-1beckm

Title:	SP_ts0-1beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337694
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_ts0-1beckm
C	-0.788912	0.363741	0.001565
N	0.165772	1.098892	0.002462
O	1.796261	-0.291847	0.000471
H	2.355247	-0.133858	-0.771401
H	2.355265	-0.136010	0.772770
C	-1.511052	-0.915327	0.000020
H	-0.753429	-1.703118	-0.002166
H	-2.136494	-0.980196	0.893722
H	-2.138521	-0.977069	-0.892473
H	-1.238208	1.471082	0.003156

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	C6	1.468844
C1	H10	1.195020
C1	N2	1.204935
O3	H4	0.966029
O3	H5	0.966031
C6	H7	1.092983
C6	H8	1.092744
C6	H9	1.092737

Total SCF energy

	Value	Units
Total Energy	-209.44489889402132	Eh
Nuclear Repulsion	116.76210495493903	Eh
Electronic Energy	-326.20699256040120	Eh
One Electron Energy	-507.51559913924291	Eh
Two Electron Energy	181.30860657884173	Eh
Potential Energy	-417.95004437938974	Eh
Kinetic Energy	208.50514548536844	Eh
Virial Ratio	2.00450709936422
Dispersion correction	-0.001656035	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-209.44489889	Eh
Final Single Point Energy	-209.44655493
Nuclear Repulsion	116.76210495	Eh
Dispersion correction	-0.001656035	Eh

Report data

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