thiophanate_CONF38_gas

Title:	thiophanate_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467390
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_CONF38_gas
S	1.076882	2.762564	-0.588671
S	-1.329317	-3.235932	0.620783
O	1.535346	0.300778	-2.626431
O	2.588841	-1.169374	2.312473
O	2.106583	-0.991070	-0.894090
O	0.893289	0.292580	2.487958
N	-1.277159	1.767594	-0.013975
N	-1.369309	-0.657122	1.364794
N	0.164603	0.211131	-0.847855
N	0.567588	-1.849770	1.739732
C	-2.421150	0.966241	-0.054711
C	-2.489395	-0.262451	0.623770
C	-3.562251	1.429759	-0.705614
C	-3.668854	-0.995648	0.612092
C	-4.738404	0.699513	-0.706692
C	-4.787456	-0.522515	-0.054738
C	-0.016663	1.454856	-0.532734
C	-0.726426	-1.825402	1.251114
C	1.336120	-0.195732	-1.389328
C	1.323285	-0.793813	2.185107
C	2.822864	0.141359	-3.179448
C	3.540641	-0.145806	2.614244
C	2.912624	1.054250	-4.383560
C	3.896748	0.697716	1.408623
H	-3.505354	2.370526	-1.239665
H	-3.704612	-1.936362	1.139869
H	-1.426067	2.761168	0.040522
H	-0.791274	0.117537	1.686781
H	-5.607787	1.078717	-1.228835
H	-5.698222	-1.107127	-0.051919
H	1.065794	-2.682696	1.466828
H	3.003173	-0.900746	-3.464942
H	3.590101	0.411239	-2.448302
H	4.411445	-0.694697	2.974966
H	3.174043	0.477764	3.432397
H	2.740704	2.088685	-4.086771
H	3.902945	0.985151	-4.837186
H	2.175450	0.790455	-5.142850
H	3.056886	1.294461	1.049617
H	4.701146	1.382061	1.686468
H	4.242327	0.076631	0.584001

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	1.705600
S2	C18	1.658430
O3	C19	1.347827
O3	C21	1.410300
O4	C22	1.429923
O4	C20	1.326235
O5	C19	1.213028
O6	C20	1.207007
N7	C17	1.398487
N7	H27	1.006148
N7	C11	1.397334
N8	C18	1.338320
N8	H28	1.018772
N8	C12	1.399812
N9	C17	1.295766
N9	C19	1.353212
N10	H31	1.008192
N10	C18	1.383407
N10	C20	1.372764
C11	C13	1.393067
C11	C12	1.405232
C12	C14	1.388826
C13	H25	1.083278
C13	C15	1.384412
C14	H26	1.079245
C14	C16	1.385564
C15	H29	1.082708
C15	C16	1.385930
C16	H30	1.082254
C21	H33	1.093646
C21	H32	1.095446
C21	C23	1.513708
C22	H34	1.090734
C22	C24	1.513890
C22	H35	1.092066
C23	H37	1.091461
C23	H36	1.089815
C23	H38	1.090658
C24	H40	1.092054
C24	H39	1.091035
C24	H41	1.088656

Total SCF energy

	Value	Units
Total Energy	-1860.28246960	Eh
Nuclear Repulsion	2540.16411475	Eh
Electronic Energy	-4400.44658435	Eh
One Electron Energy	-7630.07900942	Eh
Two Electron Energy	3229.63242507	Eh
Potential Energy	-3714.98288496	Eh
Kinetic Energy	1854.70041536	Eh
Virial Ratio	2.00300968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.81434	-13.91204	-0.09770
y	6.98987	-7.30504	-0.31517
z	-8.60661	9.33927	0.73265
μ [Debye]			2.04241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.2824696	Eh
Dispersion correction	-0.02502496	Eh
Final Single Point Energy	-1860.30749456	Eh
Nuclear Repulsion	2540.16411475	Eh

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