/Principal_dataset/3j 3j-f

Title:	/Principal_dataset/3j 3j-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328696
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
S	4.242233	-4.072131	-2.080090
S	-5.840808	-1.539402	-1.217488
N	1.266106	-0.151836	-1.879955
N	-2.021835	-3.033212	1.517024
O	0.708501	-3.649599	1.283218
O	-1.395519	0.441175	-1.664789
C	-0.151951	-1.017237	0.613343
C	1.736984	2.059253	1.618626
C	1.601590	0.756603	1.248149
S	0.234894	2.863266	1.612644
C	0.258000	0.399677	0.948371
C	-0.587742	1.457037	1.115237
C	-1.555134	-1.164020	0.077219
C	-2.040256	-0.367043	-0.998222
C	-2.392320	-2.132637	0.591008
N	-3.389923	-0.520023	-1.318912
N	-3.694429	-2.205276	0.167170
C	-4.258203	-1.402472	-0.779437
N	2.567520	-2.049694	-1.823452
C	2.998224	-3.259130	-1.367173
C	1.544855	-1.311887	-1.280196
N	2.301780	-3.715295	-0.302528
C	0.899146	-1.781537	-0.155033
C	1.249897	-3.067293	0.339438
H	3.058208	-1.715374	-2.638255
H	-4.318061	-2.899044	0.549399
H	1.720757	0.078165	-2.745825
H	0.338197	0.262330	-1.718761
H	-1.024925	-3.271014	1.587535
H	-2.667442	-3.761870	1.766370
H	2.564083	-4.619777	0.060749
H	-3.740074	0.068468	-2.060783
H	-0.161295	-1.518652	1.586091
H	2.639318	2.583552	1.893284
H	2.432417	0.065818	1.187948
H	-1.654665	1.485801	0.960647

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	1.648266
S2	C18	1.647810
N3	C21	1.335339
N3	H28	1.028850
N3	H27	1.004659
N4	C15	1.343801
N4	H29	1.027303
N4	H30	1.004950
O5	C24	1.234063
O6	C14	1.230128
C7	C11	1.512597
C7	C13	1.509270
C7	H33	1.094414
C7	C23	1.509755
C8	H34	1.079135
C8	C9	1.361059
C8	S10	1.703745
C9	C11	1.422145
C9	H35	1.082165
S10	C12	1.703415
C11	C12	1.364234
C12	H36	1.078448
C13	C14	1.423759
C13	C15	1.379521
C14	N16	1.395653
C15	N17	1.371278
N16	H32	1.009604
N16	C18	1.350429
N17	C18	1.363232
N17	H26	1.008132
N19	H25	1.008191
N19	C20	1.362509
N19	C21	1.373073
C20	N22	1.351514
C21	C23	1.379675
N22	C24	1.392295
N22	H31	1.009386
C23	C24	1.421512

Total SCF energy

	Value	Units
Total Energy	-2175.13720056	Eh
Nuclear Repulsion	2534.06756039	Eh
Electronic Energy	-4709.20476095	Eh
One Electron Energy	-8026.94233369	Eh
Two Electron Energy	3317.73757274	Eh
Potential Energy	-4344.24878130	Eh
Kinetic Energy	2169.11158074	Eh
Virial Ratio	2.00277792

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.36528	-2.26273	0.10256
y	0.72617	-0.59175	0.13443
z	2.99413	-2.74201	0.25212
μ [Debye]			0.77161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2175.13720056	Eh
Final Single Point Energy	-2175.19509583
Nuclear Repulsion	2534.06756039	Eh

Report data

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