/Principal_dataset/3i 3i-f

Title:	/Principal_dataset/3i 3i-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328706
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
S	4.245677	-4.236585	-2.052403
S	-5.789420	-1.346387	-1.240831
H	0.007441	3.604065	2.260316
N	1.317485	-0.282430	-1.954091
N	-2.014329	-3.063366	1.422525
O	0.740385	-3.674815	1.318171
O	-1.277749	0.499710	-1.632983
C	-0.092588	-1.063074	0.595085
C	1.549303	2.218211	1.521084
C	1.547198	0.898665	1.004789
C	0.301946	2.647157	1.857510
C	0.300805	0.347789	0.948259
S	-0.871758	1.448520	1.546054
C	-1.489364	-1.175469	0.031798
C	-1.950900	-0.314730	-1.003938
C	-2.356718	-2.129763	0.521152
N	-3.304790	-0.410134	-1.323511
N	-3.659304	-2.145675	0.096024
C	-4.199703	-1.282967	-0.812302
N	2.601289	-2.184646	-1.836841
C	3.024345	-3.383820	-1.347273
C	1.596179	-1.414143	-1.304850
N	2.338625	-3.794589	-0.257947
C	0.968845	-1.832456	-0.147896
C	1.298776	-3.115765	0.370576
H	3.085788	-1.882562	-2.667774
H	-4.307523	-2.828176	0.457067
H	1.741863	-0.106456	-2.847449
H	0.421205	0.186039	-1.761103
H	-1.023545	-3.309738	1.526421
H	-2.682395	-3.769672	1.675230
H	2.586930	-4.694623	0.125595
H	-3.642008	0.228105	-2.029322
H	-0.134035	-1.574583	1.561860
H	2.439535	2.822790	1.634004
H	2.438178	0.372742	0.689336

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	1.648050
S2	C19	1.647683
H3	C11	1.079194
N4	C22	1.334151
N4	H29	1.029575
N4	H28	1.004566
N5	C16	1.342132
N5	H30	1.026229
N5	H31	1.004510
O6	C25	1.233805
O7	C15	1.229692
C8	C14	1.510268
C8	C12	1.506660
C8	H34	1.094538
C8	C24	1.506854
C9	C11	1.361278
C9	H35	1.082026
C9	C10	1.416957
C10	H36	1.081643
C10	C12	1.363875
C11	S13	1.706258
C12	S13	1.715771
C14	C15	1.423600
C14	C16	1.379292
C15	N17	1.394363
C16	N18	1.370298
N17	H33	1.009571
N17	C19	1.350571
N18	C19	1.364314
N18	H27	1.008141
N20	H26	1.008188
N20	C21	1.362597
N20	C22	1.373658
C21	N23	1.351138
C22	C24	1.380969
N23	C25	1.391808
N23	H32	1.009367
C24	C25	1.422867

Total SCF energy

	Value	Units
Total Energy	-2175.13644631	Eh
Nuclear Repulsion	2556.97579605	Eh
Electronic Energy	-4732.11224236	Eh
One Electron Energy	-8072.78424442	Eh
Two Electron Energy	3340.67200206	Eh
Potential Energy	-4344.24821238	Eh
Kinetic Energy	2169.11176607	Eh
Virial Ratio	2.00277749

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38231	-4.26854	0.11377
y	3.79064	-3.60994	0.18069
z	3.19600	-3.03729	0.15871
μ [Debye]			0.67624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2175.13644631	Eh
Final Single Point Energy	-2175.19505849
Nuclear Repulsion	2556.97579605	Eh

Report data

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