SP_ts2-2beckm

Title:	SP_ts2-2beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337652
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H12NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_ts2-2beckm
C	0.127117	0.145229	0.066923
N	0.759270	1.126168	0.369976
C	-1.247783	0.891469	0.593363
H	-1.535170	0.175714	1.370158
H	-1.066199	1.850646	1.084891
O	2.844352	0.458780	-0.192144
H	3.203694	1.066366	-0.848997
H	3.402877	0.553567	0.588197
C	0.160947	-1.223971	-0.516239
H	-0.274943	-1.140007	-1.517837
H	1.222756	-1.456551	-0.627970
C	-0.583766	-2.259171	0.328618
H	-1.654214	-2.047680	0.392477
H	-0.469541	-3.235318	-0.145646
H	-0.169831	-2.327180	1.337124
C	-2.179779	1.026220	-0.593903
H	-1.780441	1.716834	-1.339842
H	-2.400329	0.066368	-1.064066
H	-3.117583	1.447640	-0.218964

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	1.205695
C1	C9	1.488600
C1	C3	1.650565
C3	H5	1.092974
C3	C16	1.515379
C3	H4	1.094672
O6	H7	0.964232
O6	H8	0.964296
C9	H11	1.092710
C9	H10	1.095559
C9	C12	1.529712
C12	H14	1.091255
C12	H13	1.093007
C12	H15	1.092269
C16	H19	1.094372
C16	H17	1.092174
C16	H18	1.091335

Total SCF energy

	Value	Units
Total Energy	-327.42824725833367	Eh
Nuclear Repulsion	310.87163364228792	Eh
Electronic Energy	-638.29987192405213	Eh
One Electron Energy	-1048.10356695969267	Eh
Two Electron Energy	409.80369503564054	Eh
Potential Energy	-653.22332669300954	Eh
Kinetic Energy	325.79507943467581	Eh
Virial Ratio	2.00501286829283
Dispersion correction	-0.005661126	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-327.42824726	Eh
Final Single Point Energy	-327.43390838
Nuclear Repulsion	310.87163364	Eh
Dispersion correction	-0.005661126	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License