/123-K K4_123T3_lower_energy_geom

Title:	/123-K K4_123T3_lower_energy_geom
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330764
Program:	Orca 5.0.2 - RELEASE
Author:	Lee, Arthur
Formula:	C6H6N9K4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.3 )

JOB |

Atomic coordinates [Å]

25
/123-K K4_123T3_lower_energy_geom
N	-2.413337	0.038242	0.491707
C	-3.808704	-0.634657	-0.999589
C	-3.788226	0.746901	-1.002090
N	-2.910445	1.135591	-0.065641
N	-2.942662	-1.045562	-0.061639
N	0.763476	-1.838450	-0.100027
C	2.326229	-3.274416	0.231795
C	2.427548	-2.793322	-1.062044
N	1.442684	-1.897917	-1.235960
N	1.280956	-2.659734	0.808814
H	3.114981	-3.046764	-1.852503
H	2.911857	-4.015085	0.751424
H	-4.343324	1.455582	-1.594100
H	-4.384522	-1.328893	-1.588929
K	-1.367297	-2.423210	1.576514
K	-1.296883	2.456684	1.580648
K	2.898136	-0.042946	0.477307
N	0.815371	1.814602	-0.096503
C	2.508607	2.718264	-1.056908
C	2.418419	3.205368	0.235476
N	1.354338	2.622776	0.811405
N	1.498525	1.851374	-1.231036
H	3.023901	3.930379	0.754384
H	3.204488	2.950065	-1.846640
K	-0.529171	0.008723	-1.808689

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	N4	1.327376
N1	N5	1.327030
C2	H14	1.077428
C2	N5	1.341127
C2	C3	1.381712
C3	H13	1.077422
C3	N4	1.341088
N6	N10	1.329769
N6	N9	1.324841
C7	N10	1.342900
C7	H12	1.077759
C7	C8	1.384101
C8	H11	1.077786
C8	N9	1.342369
K15	N10	2.767409
K15	N1	2.886131
K15	N6	2.773613
K15	N5	2.657675
K16	N1	2.877694
K16	N18	2.772494
K16	N4	2.656904
K16	N21	2.765555
K17	N22	2.909604
K17	N9	2.914540
K17	N6	2.848495
K17	N18	2.849149
N18	N22	1.324846
N18	N21	1.329634
C19	N22	1.342417
C19	C20	1.384074
C19	H24	1.077803
C20	H23	1.077736
C20	N21	1.342898
K25	N1	2.973680
K25	N6	2.828871
K25	N18	2.828528
K25	N22	2.800107
K25	N9	2.802054

Total SCF energy

	Value	Units
Total Energy	-3124.78963560	Eh
Nuclear Repulsion	2334.65228094	Eh
Electronic Energy	-5459.44191654	Eh
One Electron Energy	-8923.84722453	Eh
Two Electron Energy	3464.40530799	Eh
Potential Energy	-6243.49046960	Eh
Kinetic Energy	3118.70083400	Eh
Virial Ratio	2.00195235
Dispersion correction	-0.013506677	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.59324	-2.93191	0.66133
y	-0.04967	0.02975	-0.01991
z	-6.94135	8.86859	1.92723
μ [Debye]			5.17927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3124.7896356	Eh
Final Single Point Energy	-3124.85396144
Nuclear Repulsion	2334.65228094	Eh
Zero point vibrational energy	0.14755326	Eh
Dispersion correction	-0.013506677	Eh


Total enthalpy	-3124.68375564	Eh
Final Gibbs free energy	-3124.75783056	Eh

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