/Principal_dataset/3i 3i-f_water

Title:	/Principal_dataset/3i 3i-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328723
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H12N6O2S3
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

36
/Principal_dataset/3i 3i-f_water
S	4.175296	-4.285645	-2.015511
S	-5.732446	-1.398227	-1.418889
H	0.145105	3.578185	2.443604
N	1.136307	-0.425528	-2.021300
N	-1.980850	-3.146916	1.237345
O	0.925249	-3.526246	1.569624
O	-1.332298	0.733459	-1.433431
C	-0.108620	-1.037510	0.638880
C	1.600342	2.241156	1.468575
C	1.552897	0.934028	0.916320
C	0.400882	2.638805	1.974675
C	0.318386	0.360815	0.999357
S	-0.786112	1.424024	1.778955
C	-1.490585	-1.123747	0.032344
C	-1.974779	-0.192352	-0.912396
C	-2.328988	-2.160621	0.414560
N	-3.307806	-0.328260	-1.293310
N	-3.613653	-2.203991	-0.056678
C	-4.153873	-1.296862	-0.901965
N	2.482491	-2.263655	-1.848699
C	2.968321	-3.395909	-1.293037
C	1.492897	-1.482999	-1.305981
N	2.391696	-3.739417	-0.126781
C	0.951783	-1.831920	-0.078914
C	1.380685	-3.036831	0.521251
H	2.881812	-1.994492	-2.738920
H	-4.213116	-2.968360	0.226931
H	1.537631	-0.277082	-2.933636
H	0.321323	0.130005	-1.750337
H	-1.004735	-3.295704	1.483026
H	-2.635549	-3.888420	1.434774
H	2.704668	-4.593057	0.317295
H	-3.656015	0.355587	-1.952830
H	-0.189381	-1.540508	1.607381
H	2.489529	2.858602	1.484573
H	2.407175	0.436764	0.475484

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.664448
S2	C19	1.664145
H3	C11	1.080625
N4	H29	1.022857
N4	H28	1.007697
N4	C22	1.325550
N5	C16	1.330772
N5	H30	1.017496
N5	H31	1.008681
O6	C25	1.243397
O7	C15	1.241525
C8	C14	1.511671
C8	C12	1.505852
C8	H34	1.094314
C8	C24	1.506907
C9	C10	1.419796
C9	H35	1.082658
C9	C11	1.361237
C10	H36	1.082312
C10	C12	1.363630
C11	S13	1.709665
C12	S13	1.719913
C14	C15	1.412259
C14	C16	1.387125
C15	N17	1.393028
C16	N18	1.369055
N17	H33	1.011861
N17	C19	1.344310
N18	C19	1.352491
N18	H27	1.011954
N20	C21	1.351588
N20	H26	1.012126
N20	C22	1.372320
C21	N23	1.345603
C22	C24	1.385729
N23	C25	1.391300
N23	H32	1.011858
C24	C25	1.412786

Solvation input


CPCM Dielectric	-0.07527280Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	1.5200
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-2175.11542501	Eh
Nuclear Repulsion	2560.83422330	Eh
Electronic Energy	-4735.94964831	Eh
One Electron Energy	-8079.34755349	Eh
Two Electron Energy	3343.39790518	Eh
Potential Energy	-4344.03337498	Eh
Kinetic Energy	2168.91794997	Eh
Virial Ratio	2.00285740

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15256	-4.09506	0.05751
y	3.53002	-3.68613	-0.15611
z	2.44083	-2.47476	-0.03393
μ [Debye]			0.43156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2175.11542501	Eh
Final Single Point Energy	-2175.24061482
CPCM Dielectric	-0.0752728	Eh
Nuclear Repulsion	2560.8342233	Eh

Report data

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