thiophanate_CONF27_gas

Title:	thiophanate_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467387
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
thiophanate_CONF27_gas
S	0.915980	3.024493	-0.277976
S	-1.086146	-3.183457	0.188488
O	1.433907	0.713276	-2.632346
O	2.669634	-1.064980	2.159935
O	2.147222	-0.602290	-0.968005
O	0.864236	0.217124	2.531603
N	-1.365989	1.833943	0.224047
N	-1.318199	-0.742388	1.277894
N	0.141802	0.474527	-0.810956
N	0.701330	-1.829122	1.511715
C	-2.464082	0.983759	0.070735
C	-2.456371	-0.327525	0.575531
C	-3.631949	1.461347	-0.519250
C	-3.583246	-1.128045	0.443462
C	-4.757499	0.663872	-0.637046
C	-4.727370	-0.639419	-0.166601
C	-0.098688	1.658299	-0.348700
C	-0.589785	-1.833749	1.014479
C	1.314659	0.164572	-1.406496
C	1.376993	-0.781414	2.087448
C	2.634002	0.477318	-3.335972
C	3.541657	-0.013973	2.585266
C	2.632663	-0.852553	-4.068986
C	3.825724	0.987664	1.486406
H	-3.635842	2.469672	-0.915369
H	-3.558009	-2.134167	0.833397
H	-1.571644	2.806598	0.380107
H	-0.800190	0.021228	1.710418
H	-5.648729	1.056349	-1.110290
H	-5.596666	-1.277234	-0.260728
H	1.261894	-2.575212	1.129847
H	3.497656	0.540259	-2.669695
H	2.710642	1.298758	-4.051657
H	4.453250	-0.532869	2.884701
H	3.130792	0.480373	3.468145
H	2.602703	-1.685789	-3.369527
H	1.773424	-0.931379	-4.736382
H	3.537166	-0.948382	-4.674027
H	4.573011	1.698655	1.845383
H	4.218083	0.494770	0.598563
H	2.939741	1.551689	1.190724

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.703244
S2	C18	1.658417
O3	C19	1.348334
O3	C21	1.411026
O4	C22	1.430366
O4	C20	1.325362
O5	C19	1.213883
O6	C20	1.207175
N7	C17	1.401764
N7	H27	1.006333
N7	C11	1.397185
N8	C18	1.338299
N8	H28	1.019078
N8	C12	1.400307
N9	C17	1.293380
N9	C19	1.351419
N10	C18	1.383562
N10	H31	1.008318
N10	C20	1.373201
C11	C13	1.392870
C11	C12	1.405114
C12	C14	1.388568
C13	H25	1.083349
C13	C15	1.384451
C14	H26	1.079337
C14	C16	1.385623
C15	H29	1.082723
C15	C16	1.385927
C16	H30	1.082286
C21	H33	1.092173
C21	H32	1.092605
C21	C23	1.518509
C22	H34	1.090833
C22	C24	1.513758
C22	H35	1.092091
C23	H36	1.088312
C23	H38	1.092421
C23	H37	1.090836
C24	H40	1.088648
C24	H39	1.092159
C24	H41	1.091109

Total SCF energy

	Value	Units
Total Energy	-1860.28217324	Eh
Nuclear Repulsion	2549.37668546	Eh
Electronic Energy	-4409.65885871	Eh
One Electron Energy	-7648.55897414	Eh
Two Electron Energy	3238.90011544	Eh
Potential Energy	-3714.98666736	Eh
Kinetic Energy	1854.70449412	Eh
Virial Ratio	2.00300731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.57915	-12.67147	-0.09233
y	2.54307	-3.25128	-0.70822
z	-7.71102	8.31974	0.60872
μ [Debye]			2.38528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.28217324	Eh
Dispersion correction	-0.0251399	Eh
Final Single Point Energy	-1860.30731314	Eh
Nuclear Repulsion	2549.37668546	Eh

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