/Principal_dataset/3c 3c-f-anion

Title:	/Principal_dataset/3c 3c-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328867
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H9FN6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

35
/Principal_dataset/3c 3c-f-anion
S	4.185762	-1.822142	-3.814361
S	-5.930617	0.259454	-0.611293
F	1.697760	0.396295	5.346096
N	0.285591	-3.668266	-1.354385
N	-1.148556	1.452013	0.011805
O	1.549204	0.861951	-0.578214
O	-2.343498	-3.150599	-0.232726
C	-0.202271	-1.346578	0.280645
C	2.144171	-0.442606	3.166718
C	1.675392	-0.826008	1.916540
C	1.238668	0.001079	4.106247
C	0.316758	-0.787378	1.596487
C	-0.108559	0.075987	3.833703
C	-0.556422	-0.314950	2.575750
C	-1.620059	-0.910243	-0.050152
C	-2.634169	-1.912103	-0.234821
C	-2.039985	0.408915	-0.154005
N	-3.933919	-1.521481	-0.402427
N	-3.319363	0.772255	-0.356634
C	-4.220749	-0.222032	-0.440809
N	2.024808	-2.668419	-2.486651
C	2.838639	-1.611552	-2.664463
C	1.062896	-2.532548	-1.559927
N	2.709909	-0.439695	-2.048425
C	0.852043	-1.376571	-0.817340
C	1.699052	-0.265744	-1.142199
H	0.359248	-4.275699	-2.155797
H	-0.676878	-3.511769	-1.025268
H	-0.158469	1.260448	-0.211950
H	-1.524093	2.303596	-0.374502
H	-0.359617	-2.404774	0.538421
H	3.204206	-0.463117	3.400933
H	2.370584	-1.154078	1.152368
H	-0.797201	0.450794	4.584901
H	-1.609925	-0.249934	2.326608

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	1.783635
S2	C20	1.784529
F3	C11	1.379923
N4	C23	1.391512
N4	H27	1.008296
N4	H28	1.029153
N5	H29	1.032974
N5	C17	1.382097
N5	H30	1.007698
O6	C26	1.269736
O7	C16	1.272150
C8	C15	1.519848
C8	H31	1.100448
C8	C25	1.522514
C8	C12	1.521031
C9	C10	1.389135
C9	H32	1.085795
C9	C11	1.378226
C10	C12	1.396357
C10	H33	1.083919
C11	C13	1.376558
C12	C14	1.394485
C13	H34	1.085821
C13	C14	1.391351
C14	H35	1.084513
C15	C16	1.437444
C15	C17	1.388273
C16	N18	1.367489
C17	N19	1.345319
N18	C20	1.331282
N19	C20	1.344689
N21	C23	1.342592
N21	C22	1.345699
C22	N24	1.330159
C23	C25	1.390028
N24	C26	1.368699
C25	C26	1.434188

Total SCF energy

	Value	Units
Total Energy	-1950.78053007	Eh
Nuclear Repulsion	2549.51194902	Eh
Electronic Energy	-4500.29247909	Eh
One Electron Energy	-7838.91410590	Eh
Two Electron Energy	3338.62162681	Eh
Potential Energy	-3896.64681136	Eh
Kinetic Energy	1945.86628128	Eh
Virial Ratio	2.00252548

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	0.70775	1.84672	2.55447
y	-1.79248	2.21140	0.41892
z	3.10245	4.33991	7.44236
μ [Debye]			20.02859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1950.78053007	Eh
Final Single Point Energy	-1950.93731863
Nuclear Repulsion	2549.51194902	Eh

Report data

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