/Principal_dataset/3k 3k-f

Title:	/Principal_dataset/3k 3k-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328674
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H12N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

36
/Principal_dataset/3k 3k-f
S	4.191265	-4.342273	-2.064655
S	-5.729414	-1.190151	-1.212341
H	-0.580696	3.098474	2.168004
N	1.316254	-0.349675	-1.973471
N	-1.983879	-3.043302	1.402786
O	0.777698	-3.667002	1.378635
O	-1.199567	0.642045	-1.492061
C	-0.030704	-1.052966	0.627364
C	1.371066	2.283399	1.446829
C	1.600197	0.979289	0.914380
C	0.056306	2.334748	1.754730
C	0.403595	0.344410	0.936633
O	-0.542455	1.158808	1.456596
C	-1.429213	-1.128014	0.063695
C	-1.883372	-0.202858	-0.915011
C	-2.309419	-2.080879	0.525302
N	-3.236963	-0.270885	-1.242606
N	-3.611871	-2.064782	0.097605
C	-4.140382	-1.159309	-0.774566
N	2.578596	-2.264758	-1.848961
C	3.001065	-3.458441	-1.344592
C	1.602954	-1.466350	-1.302665
N	2.342289	-3.836126	-0.227155
C	1.006722	-1.850954	-0.118401
C	1.327288	-3.131066	0.413330
H	3.044975	-1.986572	-2.698375
H	-4.269170	-2.752972	0.430125
H	1.715406	-0.196232	-2.882116
H	0.464658	0.176873	-1.734616
H	-0.997343	-3.293149	1.527821
H	-2.661314	-3.746080	1.638927
H	2.587380	-4.732424	0.167049
H	-3.568044	0.404285	-1.916165
H	-0.082004	-1.545815	1.604945
H	2.091294	3.075273	1.576256
H	2.532468	0.572602	0.559083

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	1.648098
S2	C19	1.648521
H3	C11	1.076961
N4	C22	1.333844
N4	H29	1.029330
N4	H28	1.004242
N5	C16	1.342465
N5	H30	1.025334
N5	H31	1.004280
O6	C25	1.233325
O7	C15	1.230625
C8	C12	1.495635
C8	C14	1.509696
C8	H34	1.095991
C8	C24	1.506387
C9	C10	1.427132
C9	H35	1.078213
C9	C11	1.351308
C10	C12	1.354778
C10	H36	1.077385
C11	O13	1.352861
C12	O13	1.352263
C14	C15	1.421281
C14	C16	1.376879
C15	N17	1.394329
C16	N18	1.370972
N17	H33	1.009530
N17	C19	1.350750
N18	C19	1.363777
N18	H27	1.008076
N20	H26	1.008167
N20	C21	1.362992
N20	C22	1.373962
C21	N23	1.351036
C22	C24	1.380541
N23	C25	1.391962
N23	H32	1.009364
C24	C25	1.422739

Total SCF energy

	Value	Units
Total Energy	-1852.23224909	Eh
Nuclear Repulsion	2401.64597556	Eh
Electronic Energy	-4253.87822465	Eh
One Electron Energy	-7315.56697328	Eh
Two Electron Energy	3061.68874863	Eh
Potential Energy	-3698.72627135	Eh
Kinetic Energy	1846.49402225	Eh
Virial Ratio	2.00310763

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.18244	-3.03654	0.14590
y	5.26390	-5.05815	0.20574
z	3.89608	-3.76724	0.12884
μ [Debye]			0.71990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1852.23224909	Eh
Final Single Point Energy	-1852.28776251
Nuclear Repulsion	2401.64597556	Eh

Report data

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