thiophanate_CONF36_gas

Title:	thiophanate_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467389
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_CONF36_gas
S	0.981998	2.638091	-0.895801
S	-1.353238	-3.217938	0.772835
O	1.232185	-0.116179	-2.827703
O	2.592350	-1.034414	2.243923
O	2.009052	-1.012625	-0.926673
O	0.890337	0.425223	2.372746
N	-1.358487	1.724880	-0.133835
N	-1.395362	-0.605266	1.383514
N	0.013669	0.101594	-0.960797
N	0.561492	-1.760799	1.766183
C	-2.508655	0.935058	-0.077314
C	-2.545656	-0.257184	0.665697
C	-3.679339	1.368630	-0.695554
C	-3.720748	-0.993178	0.738812
C	-4.852457	0.638686	-0.607983
C	-4.868678	-0.553221	0.099392
C	-0.129797	1.357979	-0.698549
C	-0.745603	-1.772324	1.312062
C	1.165354	-0.360017	-1.503204
C	1.321076	-0.675150	2.126274
C	2.448105	-0.414002	-3.481338
C	3.541417	0.011738	2.468179
C	3.496406	0.657313	-3.244088
C	3.868749	0.789387	1.211111
H	-3.649668	2.282814	-1.276123
H	-3.729878	-1.909013	1.309935
H	-1.497774	2.721112	-0.153677
H	-0.815826	0.190556	1.646456
H	-5.745732	0.993359	-1.106493
H	-5.776153	-1.139016	0.167071
H	1.058110	-2.606005	1.530966
H	2.197063	-0.463404	-4.543645
H	2.826917	-1.395380	-3.184154
H	4.423460	-0.509103	2.842915
H	3.184953	0.677831	3.256765
H	3.106820	1.642111	-3.499245
H	3.798627	0.687406	-2.198870
H	4.379973	0.457398	-3.854568
H	4.217850	0.126905	0.420863
H	3.014006	1.347820	0.826575
H	4.663863	1.502223	1.439719

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	1.706951
S2	C18	1.658248
O3	C19	1.348414
O3	C21	1.412232
O4	C22	1.430193
O4	C20	1.326292
O5	C19	1.212482
O6	C20	1.207106
N7	H27	1.006118
N7	C11	1.396388
N7	C17	1.401141
N8	H28	1.018986
N8	C18	1.337653
N8	C12	1.399857
N9	C17	1.291456
N9	C19	1.354130
N10	C18	1.383783
N10	C20	1.373050
N10	H31	1.008132
C11	C13	1.393092
C11	C12	1.405303
C12	C14	1.388479
C13	C15	1.384447
C13	H25	1.083362
C14	C16	1.385700
C14	H26	1.079360
C15	H29	1.082703
C15	C16	1.386104
C16	H30	1.082242
C21	H32	1.092684
C21	H33	1.093124
C21	C23	1.517544
C22	C24	1.513970
C22	H35	1.092069
C22	H34	1.090735
C23	H37	1.088450
C23	H36	1.089362
C23	H38	1.092402
C24	H39	1.088690
C24	H41	1.092064
C24	H40	1.091009

Total SCF energy

	Value	Units
Total Energy	-1860.28300454	Eh
Nuclear Repulsion	2554.23056426	Eh
Electronic Energy	-4414.51356880	Eh
One Electron Energy	-7658.30676901	Eh
Two Electron Energy	3243.79320021	Eh
Potential Energy	-3714.98502919	Eh
Kinetic Energy	1854.70202464	Eh
Virial Ratio	2.00300910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.03148	-15.07904	-0.04756
y	6.06173	-6.43486	-0.37312
z	-6.47062	7.34146	0.87084
μ [Debye]			2.41114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.28300454	Eh
Dispersion correction	-0.0258023	Eh
Final Single Point Energy	-1860.30880684	Eh
Nuclear Repulsion	2554.23056426	Eh

Report data

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