/Principal_dataset/3d 3d-f-anion

Title:	/Principal_dataset/3d 3d-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328833
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H10N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

36
/Principal_dataset/3d 3d-f-anion
S	4.114459	-1.827999	-3.857733
S	-5.898626	0.260094	-0.749784
O	1.691828	0.369619	5.415161
N	0.269498	-3.675034	-1.332638
N	-1.144419	1.455035	0.001245
O	1.504519	0.875998	-0.633313
O	-2.332959	-3.146551	-0.277434
C	-0.204165	-1.349361	0.298164
C	2.145280	-0.441243	3.174069
C	1.672801	-0.814331	1.924132
C	1.263228	-0.013882	4.154525
C	0.316354	-0.784357	1.612126
C	-0.091114	0.039591	3.866328
C	-0.548301	-0.334480	2.607353
C	-1.614273	-0.907070	-0.058631
C	-2.623615	-1.909417	-0.280577
C	-2.031164	0.417002	-0.177286
N	-3.917325	-1.519567	-0.477468
N	-3.303875	0.775527	-0.413891
C	-4.202506	-0.220186	-0.524270
N	1.985451	-2.676710	-2.494772
C	2.789207	-1.613713	-2.694860
C	1.036740	-2.541260	-1.558017
N	2.658178	-0.436175	-2.092614
C	0.829553	-1.376970	-0.818036
C	1.658576	-0.257900	-1.176344
H	0.351484	-4.300733	-2.118920
H	-0.694910	-3.520915	-1.002210
H	-0.149749	1.263837	-0.210747
H	-1.516314	2.311504	-0.377387
H	-0.363239	-2.406318	0.552031
H	3.214472	-0.469412	3.384877
H	2.368769	-1.131189	1.155479
H	-0.783116	0.394405	4.624793
H	-1.606603	-0.277218	2.374414
H	2.652207	0.306982	5.419203

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C22	1.776087
S2	C20	1.777174
O3	H36	0.962428
O3	C11	1.385631
N4	C23	1.387407
N4	H27	1.008197
N4	H28	1.031028
N5	C17	1.376845
N5	H30	1.007575
N5	H29	1.034826
O6	C26	1.266626
O7	C16	1.270823
C8	C15	1.520305
C8	H31	1.098595
C8	C12	1.522060
C8	C25	1.521590
C9	H32	1.090140
C9	C11	1.386343
C9	C10	1.387362
C10	C12	1.392191
C10	H33	1.084250
C11	C13	1.385698
C12	C14	1.393016
C13	H34	1.086291
C13	C14	1.390671
C14	H35	1.085146
C15	C16	1.439698
C15	C17	1.393213
C16	N18	1.365443
C17	N19	1.343248
N18	C20	1.331131
N19	C20	1.345796
N21	C23	1.340115
N21	C22	1.347598
C22	N24	1.329084
C23	C25	1.395016
N24	C26	1.367676
C25	C26	1.438048

Total SCF energy

	Value	Units
Total Energy	-1926.84866935	Eh
Nuclear Repulsion	2543.27461355	Eh
Electronic Energy	-4470.12328290	Eh
One Electron Energy	-7789.55678150	Eh
Two Electron Energy	3319.43349859	Eh
Potential Energy	-3847.85122978	Eh
Kinetic Energy	1921.00256043	Eh
Virial Ratio	2.00304326

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	5.33482	-3.86317	1.47165
y	0.40291	-0.46126	-0.05835
z	13.90955	-9.01412	4.89542
μ [Debye]			12.99411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.84866935	Eh
Final Single Point Energy	-1926.91898249
Nuclear Repulsion	2543.27461355	Eh

Report data

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