/Principal_dataset/3a 3a-f-anion

Title:	/Principal_dataset/3a 3a-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328903
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H9ClN6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

35
/Principal_dataset/3a 3a-f-anion
S	4.162144	-1.829043	-3.842775
S	-5.926039	0.258620	-0.631258
Cl	1.811156	0.477619	5.705252
N	0.276167	-3.672867	-1.359956
N	-1.144782	1.452344	-0.010916
O	1.560026	0.847703	-0.572508
O	-2.342403	-3.150199	-0.214740
C	-0.202013	-1.344108	0.272133
C	2.138677	-0.444974	3.157000
C	1.674316	-0.819536	1.905412
C	1.230629	-0.006304	4.104389
C	0.315273	-0.781668	1.582227
C	-0.119281	0.072490	3.820129
C	-0.560931	-0.309847	2.560589
C	-1.619410	-0.909150	-0.058952
C	-2.633987	-1.912036	-0.231917
C	-2.037510	0.409801	-0.171831
N	-3.932646	-1.522232	-0.404106
N	-3.315927	0.772034	-0.377246
C	-4.218567	-0.222523	-0.454365
N	2.011410	-2.675198	-2.500604
C	2.826557	-1.619277	-2.682057
C	1.054806	-2.539409	-1.569428
N	2.705447	-0.448646	-2.060924
C	0.851059	-1.383438	-0.824806
C	1.701978	-0.275819	-1.147670
H	0.343863	-4.281702	-2.160756
H	-0.683403	-3.515457	-1.023484
H	-0.154538	1.259577	-0.230479
H	-1.519012	2.304009	-0.398091
H	-0.361862	-2.400932	0.539811
H	3.198415	-0.474817	3.386869
H	2.372119	-1.144948	1.142423
H	-0.817629	0.437920	4.565488
H	-1.613760	-0.243487	2.308015

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	1.781870
S2	C20	1.782765
Cl3	C11	1.770298
N4	C23	1.391001
N4	H27	1.008238
N4	H28	1.028964
N5	H29	1.032449
N5	C17	1.381938
N5	H30	1.007614
O6	C26	1.270143
O7	C16	1.272149
C8	C15	1.519151
C8	H31	1.101853
C8	C25	1.521112
C8	C12	1.516664
C9	C10	1.386507
C9	H32	1.084793
C9	C11	1.383665
C10	C12	1.397455
C10	H33	1.083962
C11	C13	1.381763
C12	C14	1.395543
C13	H34	1.084799
C13	C14	1.388408
C14	H35	1.084733
C15	C16	1.437033
C15	C17	1.388229
C16	N18	1.366789
C17	N19	1.344529
N18	C20	1.331736
N19	C20	1.345307
N21	C23	1.341871
N21	C22	1.346239
C22	N24	1.330733
C23	C25	1.390052
N24	C26	1.367791
C25	C26	1.433570

Total SCF energy

	Value	Units
Total Energy	-2311.15988542	Eh
Nuclear Repulsion	2659.47903314	Eh
Electronic Energy	-4970.63891856	Eh
One Electron Energy	-8556.55165516	Eh
Two Electron Energy	3585.91273660	Eh
Potential Energy	-4616.02036011	Eh
Kinetic Energy	2304.86047468	Eh
Virial Ratio	2.00273310

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87017	3.84048	2.97031
y	-2.80271	3.48769	0.68498
z	-1.41752	10.04929	8.63177
μ [Debye]			23.26812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2311.15988542	Eh
Final Single Point Energy	-2311.22126393
Nuclear Repulsion	2659.47903314	Eh

Report data

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