/Diaminoalkane/Doubly_protonated n_2

Title:	/Diaminoalkane/Doubly_protonated n_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330883
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C2H10N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

14
/Diaminoalkane/Doubly_protonated n_2
C	-2.511153	0.822706	-0.128540
H	-1.982052	-0.099609	-0.374900
H	-2.443026	1.505977	-0.976954
N	-3.967221	0.459383	0.018104
H	-4.313475	0.037463	-0.851843
H	-4.131532	-0.226070	0.763339
C	-1.979960	1.459335	1.162520
H	-2.046666	0.775608	2.010633
H	-2.510200	2.380786	1.409621
N	-0.524196	1.824208	1.014874
H	-0.178917	2.249460	1.883621
H	0.071516	1.010071	0.828874
H	-4.562077	1.273380	0.207262
H	-0.360489	2.507154	0.267195

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	H3	1.091470
C1	N4	1.507860
C1	H2	1.091470
C1	C7	1.534372
N4	H6	1.025777
N4	H5	1.026994
N4	H13	1.025780
C7	H8	1.091434
C7	N10	1.508039
C7	H9	1.091460
N10	H11	1.027024
N10	H14	1.025787
N10	H12	1.025811

Total SCF energy

	Value	Units
Total Energy	-191.23631624779341	Eh
Nuclear Repulsion	149.79606921658294	Eh
Electronic Energy	-341.03238312114496	Eh
One Electron Energy	-537.83061420208037	Eh
Two Electron Energy	196.79823108093541	Eh
Potential Energy	-381.80320441651730	Eh
Kinetic Energy	190.56688816872389	Eh
Virial Ratio	2.00351282473835
Dispersion correction	-0.014730447	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-191.23631625	Eh
Final Single Point Energy	-191.26123567
Nuclear Repulsion	149.79606922	Eh
Zero point vibrational energy	0.14147122	Eh
Dispersion correction	-0.014730447	Eh


Total enthalpy	-191.11308982	Eh
Final Gibbs free energy	-191.14790397	Eh

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