SP_ts1-1beckm

Title:	SP_ts1-1beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337674
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C3H8NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

13
SP_ts1-1beckm
C	-0.377568	-0.267176	-0.021737
N	-0.120335	0.904689	0.038330
C	-1.942171	0.287161	-0.104707
H	-2.257802	-0.112261	-1.069193
H	-2.378156	-0.174879	0.781704
H	-2.122939	1.364389	-0.079470
O	2.228586	0.616135	0.194715
H	2.703995	1.045525	-0.525032
H	2.594984	0.985266	1.005878
C	0.022377	-1.682374	-0.046392
H	1.110844	-1.711356	0.026984
H	-0.439306	-2.202175	0.796754
H	-0.319124	-2.138230	-0.978988

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	1.661974
C1	N2	1.201268
C1	C10	1.470833
C3	H4	1.090593
C3	H6	1.092581
C3	H5	1.090545
O7	H9	0.963582
O7	H8	0.963548
C10	H13	1.092778
C10	H11	1.091322
C10	H12	1.092813

Total SCF energy

	Value	Units
Total Energy	-248.78247462762985	Eh
Nuclear Repulsion	173.64814276390806	Eh
Electronic Energy	-422.43063954720299	Eh
One Electron Energy	-672.07937983424949	Eh
Two Electron Energy	249.64874028704654	Eh
Potential Energy	-496.39303249543104	Eh
Kinetic Energy	247.61055786780119	Eh
Virial Ratio	2.00473290303095
Dispersion correction	-0.002683421	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-248.78247463	Eh
Final Single Point Energy	-248.78515805
Nuclear Repulsion	173.64814276	Eh
Dispersion correction	-0.002683421	Eh

Report data

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