/123-K K2_123T

Title:	/123-K K2_123T
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330770
Program:	Orca 5.0.2 - RELEASE
Author:	Lee, Arthur
Formula:	C2H2N3K2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( WB97X-D3 )

JOB |

Atomic coordinates [Å]

9
/123-K K2_123T
N	-5.016219	-0.002229	0.042497
K	-3.832253	2.460112	-0.024055
K	-3.899740	-3.105453	0.342553
C	-6.940125	-0.958741	-0.068378
C	-7.120090	0.402050	-0.174060
N	-5.908666	0.967529	-0.101341
N	-5.622591	-1.180916	0.065198
H	-8.018214	0.983915	-0.293364
H	-7.661017	-1.759459	-0.078855

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	N6	1.325738
N1	N7	1.325709
K2	N6	2.558372
K2	N1	2.733007
K3	N7	2.597881
C4	C5	1.376702
C4	H9	1.077471
C4	N7	1.342796
C5	N6	1.338881
C5	H8	1.076767

Total SCF energy

	Value	Units
Total Energy	-1441.29427329	Eh
Nuclear Repulsion	389.29100347	Eh
Electronic Energy	-1830.58527676	Eh
One Electron Energy	-2742.73913129	Eh
Two Electron Energy	912.15385453	Eh
Potential Energy	-2879.98656078	Eh
Kinetic Energy	1438.69228749	Eh
Virial Ratio	2.00180858
Dispersion correction	-0.002744386	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.60705	10.86584	3.25879
y	-0.10874	-0.58872	-0.69746
z	-0.66195	0.98449	0.32254
μ [Debye]			8.51036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1441.29427329	Eh
Final Single Point Energy	-1441.45239787
Nuclear Repulsion	389.29100347	Eh
Zero point vibrational energy	0.04888456	Eh
Dispersion correction	-0.002744386	Eh


Total enthalpy	-1441.39490716	Eh
Final Gibbs free energy	-1441.43845915	Eh

Report data

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