/Principal_dataset/3j 3j-f_dmso

Title:	/Principal_dataset/3j 3j-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328677
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/3j 3j-f_dmso
S	4.237881	-4.124552	-2.057727
S	-5.828264	-1.487040	-1.270772
N	1.236856	-0.222376	-1.909377
N	-2.023549	-3.062348	1.433350
O	0.789928	-3.612391	1.386094
O	-1.392011	0.541168	-1.604681
C	-0.146340	-1.021871	0.618296
C	1.714703	2.101110	1.569165
C	1.603994	0.807994	1.156110
S	0.180180	2.826577	1.740170
C	0.254640	0.395309	0.968228
C	-0.621777	1.400352	1.259207
C	-1.541978	-1.150606	0.055408
C	-2.029940	-0.307946	-0.975777
C	-2.382995	-2.139414	0.537220
N	-3.379161	-0.457093	-1.307318
N	-3.681856	-2.201354	0.103822
C	-4.230217	-1.366903	-0.806291
N	2.548133	-2.103326	-1.827393
C	2.990827	-3.281369	-1.337684
C	1.532275	-1.358257	-1.282984
N	2.339914	-3.711895	-0.243356
C	0.913542	-1.796589	-0.126193
C	1.295632	-3.053557	0.405414
H	3.000316	-1.768983	-2.669052
H	-4.282659	-2.930584	0.465945
H	1.671468	-0.022510	-2.797197
H	0.325489	0.213376	-1.725573
H	-1.031128	-3.267262	1.563638
H	-2.675651	-3.795112	1.670748
H	2.622948	-4.601085	0.147700
H	-3.734447	0.166379	-2.020701
H	-0.181249	-1.521307	1.591573
H	2.614578	2.662009	1.778161
H	2.458924	0.165095	0.989880
H	-1.700877	1.382050	1.214517

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	C20	1.668701
S2	C18	1.668511
N3	C21	1.330363
N3	H28	1.026768
N3	H27	1.008493
N4	C15	1.335686
N4	H29	1.021697
N4	H30	1.009226
O5	C24	1.236837
O6	C14	1.234289
C7	C11	1.513815
C7	C13	1.510371
C7	H33	1.094497
C7	C23	1.509239
C8	H34	1.080769
C8	C9	1.361991
C8	S10	1.705962
C9	C11	1.423504
C9	H35	1.082523
S10	C12	1.705455
C11	C12	1.364876
C12	H36	1.080180
C13	C14	1.418283
C13	C15	1.384628
C14	N16	1.397341
C15	N17	1.370661
N16	H32	1.011860
N16	C18	1.342788
N17	C18	1.351042
N17	H26	1.011866
N19	H25	1.012247
N19	C20	1.350399
N19	C21	1.372398
C20	N22	1.344096
C21	C23	1.383160
N22	C24	1.394574
N22	H31	1.011777
C23	C24	1.417239

Solvation input


CPCM Dielectric	-0.05856011Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
O	2.2940
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2175.19223924	Eh
Nuclear Repulsion	2534.06756039	Eh
Electronic Energy	-4709.25979963	Eh
One Electron Energy	-8026.06950199	Eh
Two Electron Energy	3316.80970236	Eh
Potential Energy	-4344.23743019	Eh
Kinetic Energy	2169.04519095	Eh
Virial Ratio	2.00283399

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.26004	-2.18169	0.07834
y	0.64288	-0.64740	-0.00453
z	2.64691	-2.25465	0.39226
μ [Debye]			1.01681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2175.19223924	Eh
Final Single Point Energy	-2175.24770642
CPCM Dielectric	-0.05856011	Eh
Nuclear Repulsion	2534.06756039	Eh

Report data

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