/Principal_dataset/3e 3e-f-anion

Title:	/Principal_dataset/3e 3e-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328814
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H12N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

38
/Principal_dataset/3e 3e-f-anion
S	4.008487	-1.736760	-3.938223
S	-5.875987	0.164956	-0.919511
C	1.778849	0.373843	5.547872
N	0.257372	-3.654379	-1.347110
N	-1.172135	1.441284	-0.065409
O	1.466879	0.895652	-0.615296
O	-2.300901	-3.177910	-0.236257
C	-0.206302	-1.348742	0.314219
C	2.124953	-0.522028	3.217181
C	1.660422	-0.892670	1.963964
C	1.271631	-0.009873	4.191760
C	0.314359	-0.781185	1.623287
C	-0.069142	0.118947	3.843032
C	-0.538550	-0.250339	2.589631
C	-1.610238	-0.926411	-0.073215
C	-2.607353	-1.947670	-0.287893
C	-2.040279	0.395121	-0.236571
N	-3.896128	-1.580326	-0.529488
N	-3.309595	0.725651	-0.511239
C	-4.193989	-0.285560	-0.622473
N	1.936023	-2.628258	-2.532474
C	2.723401	-1.551061	-2.740736
C	1.005794	-2.515546	-1.579448
N	2.596048	-0.382639	-2.119982
C	0.804222	-1.357340	-0.819656
C	1.619677	-0.225661	-1.179202
H	0.337955	-4.286821	-2.127602
H	-0.698560	-3.524197	-0.982605
H	-0.164618	1.263427	-0.231183
H	-1.546605	2.294792	-0.446855
H	-0.352702	-2.407302	0.568427
H	3.184725	-0.624413	3.444029
H	2.350319	-1.269176	1.216428
H	-0.770318	0.527253	4.569170
H	-1.587805	-0.132317	2.341951
H	2.844810	0.149755	5.649795
H	1.253843	-0.160861	6.348328
H	1.652017	1.444376	5.750083

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C22	1.766325
S2	C20	1.766441
C3	H38	1.096821
C3	H36	1.094019
C3	H37	1.096480
C3	C11	1.497848
N4	H28	1.031318
N4	C23	1.382410
N4	H27	1.007792
N5	H29	1.036438
N5	C17	1.370192
N5	H30	1.007077
O6	C26	1.264389
O7	C16	1.268885
C8	C12	1.518838
C8	H31	1.098455
C8	C15	1.516412
C8	C25	1.518850
C9	C11	1.392934
C9	C10	1.386981
C9	H32	1.088604
C10	C12	1.392974
C10	H33	1.084677
C11	C13	1.391358
C12	C14	1.393941
C13	C14	1.388427
C13	H34	1.088870
C14	H35	1.084532
C15	C16	1.443362
C15	C17	1.399310
C16	N18	1.361709
C17	N19	1.340095
N18	C20	1.331836
N19	C20	1.347989
N21	C23	1.336521
N21	C22	1.350441
C22	N24	1.329197
C23	C25	1.399770
N24	C26	1.364921
C25	C26	1.440464

Total SCF energy

	Value	Units
Total Energy	-1890.94959280	Eh
Nuclear Repulsion	2540.72906696	Eh
Electronic Energy	-4431.67865976	Eh
One Electron Energy	-7730.40577872	Eh
Two Electron Energy	3298.72711896	Eh
Potential Energy	-3776.38997463	Eh
Kinetic Energy	1885.44038183	Eh
Virial Ratio	2.00292198

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	8.83157	-8.82106	0.01051
y	3.03413	-4.05783	-1.02370
z	26.13945	-25.87571	0.26374
μ [Debye]			2.68715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.9495928	Eh
Final Single Point Energy	-1891.02594521
Nuclear Repulsion	2540.72906696	Eh

Report data

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