/Principal_dataset/3l 3l-f

Title:	/Principal_dataset/3l 3l-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328651
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C14H12N6O4S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

38
/Principal_dataset/3l 3l-f
S	4.186440	-4.333101	-2.083529
S	-5.730122	-1.187060	-1.170901
C	-0.735943	3.393982	2.292440
N	1.306052	-0.343689	-1.978722
N	-1.972843	-3.045067	1.423736
O	0.790854	-3.658391	1.378588
O	-1.200773	0.648890	-1.459378
C	-0.023901	-1.053388	0.630086
C	1.419630	2.258740	1.440290
C	1.627660	0.962048	0.921455
C	0.093545	2.342203	1.747633
C	0.412130	0.342103	0.943029
O	-0.518813	1.161336	1.448812
C	-1.428684	-1.125812	0.086680
C	-1.886840	-0.198710	-0.887192
C	-2.305334	-2.080963	0.552284
N	-3.239350	-0.265535	-1.210733
N	-3.608859	-2.062195	0.131341
C	-4.141483	-1.155571	-0.739284
N	2.571257	-2.258728	-1.862517
C	2.998819	-3.452504	-1.359177
C	1.597640	-1.462159	-1.312407
N	2.345150	-3.831554	-0.237899
C	1.008777	-1.848302	-0.124986
C	1.334396	-3.127516	0.407452
H	3.031336	-1.982189	-2.716063
H	-4.264802	-2.752212	0.463226
H	1.709042	-0.181632	-2.884351
H	0.448575	0.174724	-1.742238
H	-0.985709	-3.294954	1.542871
H	-2.650329	-3.743486	1.672596
H	2.594805	-4.727077	0.155579
H	-3.574034	0.410409	-1.881992
H	-0.060238	-1.544675	1.610064
H	2.140831	3.048949	1.574591
H	2.552378	0.534896	0.570756
O	-0.323976	4.486136	2.605577
H	-1.804385	3.118681	2.404523

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	1.646384
S2	C19	1.646529
C3	C11	1.446065
C3	H38	1.109018
C3	O37	1.208541
N4	C22	1.334157
N4	H28	1.004404
N4	H29	1.029536
N5	C16	1.341445
N5	H30	1.025217
N5	H31	1.004344
O6	C25	1.233033
O7	C15	1.231467
C8	C14	1.507962
C8	H34	1.096832
C8	C12	1.495143
C8	C24	1.506136
C9	C11	1.363791
C9	C10	1.412047
C9	H35	1.078238
C10	C12	1.364665
C10	H36	1.077289
C11	O13	1.363350
C12	O13	1.339259
C14	C15	1.420511
C14	C16	1.377540
C15	N17	1.392274
C16	N18	1.369935
N17	H33	1.009704
N17	C19	1.352136
N18	C19	1.365153
N18	H27	1.008232
N20	C22	1.372980
N20	H26	1.008309
N20	C21	1.364281
C21	N23	1.352119
C22	C24	1.380520
N23	C25	1.390601
N23	H32	1.009512
C24	C25	1.423343

Total SCF energy

	Value	Units
Total Energy	-1965.48408842	Eh
Nuclear Repulsion	2668.29620025	Eh
Electronic Energy	-4633.78028867	Eh
One Electron Energy	-8001.04389163	Eh
Two Electron Energy	3367.26360296	Eh
Potential Energy	-3924.81318422	Eh
Kinetic Energy	1959.32909580	Eh
Virial Ratio	2.00314138

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.28629	-2.12126	0.16503
y	0.97126	-2.40611	-1.43485
z	1.92119	-2.46604	-0.54485
μ [Debye]			3.92367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.48408842	Eh
Final Single Point Energy	-1965.54289899
Nuclear Repulsion	2668.29620025	Eh

Report data

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