SP_prod2-0beckm

Title:	SP_prod2-0beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337865
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C3H6N
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

10
SP_prod2-0beckm
C	0.000279	-1.866867	0.243968
N	0.000320	-0.800885	-0.160373
C	0.000310	0.563633	-0.643515
H	-0.889690	0.648483	-1.272551
H	0.890815	0.648764	-1.271797
H	0.000345	-2.876748	0.624042
C	-0.000331	1.552212	0.518771
H	-0.000251	2.556278	0.090218
H	-0.894145	1.442416	1.134974
H	0.892940	1.442626	1.135800

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	H6	1.079035
C1	N2	1.140092
N2	C3	1.447527
C3	H5	1.093154
C3	H4	1.093154
C3	C7	1.525843
C7	H9	1.091176
C7	H8	1.091699
C7	H10	1.091177

Total SCF energy

	Value	Units
Total Energy	-172.38219534326515	Eh
Nuclear Repulsion	112.35739817339704	Eh
Electronic Energy	-284.73960307337552	Eh
One Electron Energy	-446.09875600121711	Eh
Two Electron Energy	161.35915292784156	Eh
Potential Energy	-343.87285545177610	Eh
Kinetic Energy	171.49066010851098	Eh
Virial Ratio	2.00519873930271
Dispersion correction	-0.001408797	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-172.38219534	Eh
Final Single Point Energy	-172.38360414
Nuclear Repulsion	112.35739817	Eh
Dispersion correction	-0.001408797	Eh

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