/Principal_dataset/3h 3h-f-anion

Title:	/Principal_dataset/3h 3h-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328736
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H8Cl2N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

35
/Principal_dataset/3h 3h-f-anion
S	4.243590	-2.450897	-3.634962
S	-5.776710	0.783973	-0.702625
Cl	1.723377	0.607946	5.686471
N	0.207355	-3.805118	-1.084674
N	-0.927152	1.574420	0.048448
O	1.547722	0.781944	-1.033185
O	-2.468519	-2.904744	-0.487363
C	-0.225607	-1.325417	0.241614
C	1.860326	0.427877	2.964017
C	1.404738	-0.015931	1.732430
C	1.164152	0.068818	4.101383
C	0.257556	-0.803562	1.581418
C	0.034200	-0.717036	4.025158
C	-0.399910	-1.138212	2.772650
C	-1.589793	-0.744089	-0.112909
C	-2.666753	-1.653410	-0.407210
C	-1.904216	0.607963	-0.150743
N	-3.925669	-1.153212	-0.583341
N	-3.144369	1.077622	-0.356466
C	-4.116805	0.162759	-0.528402
N	2.018431	-3.032899	-2.273287
C	2.857395	-2.034401	-2.601010
C	1.043465	-2.736195	-1.403048
N	2.710357	-0.771849	-2.210200
C	0.855165	-1.478350	-0.827649
C	1.695909	-0.443557	-1.358964
H	0.326747	-4.521844	-1.784939
H	-0.778170	-3.550487	-0.918265
H	-0.006573	1.322963	-0.347866
H	-1.276961	2.461256	-0.283952
H	-0.502569	-2.356495	0.486551
H	2.745248	1.050718	3.030812
H	1.908526	0.297256	0.821203
H	-0.509366	-1.011521	4.913219
Cl	-1.804776	-2.149890	2.759238

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	1.778781
S2	C20	1.780883
Cl3	C11	1.765190
N4	C23	1.393929
N4	H27	1.009119
N4	H28	1.031401
N5	H30	1.009621
N5	C17	1.388658
N5	H29	1.033325
O6	C26	1.276693
O7	C16	1.269472
C8	H31	1.095365
C8	C15	1.524674
C8	C12	1.516857
C8	C25	1.527999
C9	H32	1.084195
C9	C11	1.381008
C9	C10	1.386121
C10	H33	1.087301
C10	C12	1.399712
C11	C13	1.378466
C12	C14	1.401173
C13	H34	1.082053
C13	C14	1.390905
C14	Cl35	1.731277
C15	C17	1.388646
C15	C16	1.439903
C16	N18	1.366049
C17	N19	1.341969
N18	C20	1.330914
N19	C20	1.346168
N21	C23	1.340115
N21	C22	1.344716
C22	N24	1.329808
C23	C25	1.395964
N24	C26	1.364362
C25	C26	1.435250

Total SCF energy

	Value	Units
Total Energy	-2770.62125226	Eh
Nuclear Repulsion	3053.34135209	Eh
Electronic Energy	-5823.96260435	Eh
One Electron Energy	-9983.98738941	Eh
Two Electron Energy	4160.02478507	Eh
Potential Energy	-5534.39120387	Eh
Kinetic Energy	2763.76995161	Eh
Virial Ratio	2.00247897

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	3.05991	-0.87397	2.18594
y	0.26539	-0.01471	0.25069
z	-7.60660	17.53847	9.93187
μ [Debye]			25.85687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2770.62125226	Eh
Final Single Point Energy	-2770.68836111
Nuclear Repulsion	3053.34135209	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License