thiophanate_CONF142_gas

Title:	thiophanate_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396599
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF142_gas
S	3.441782	-1.964945	-0.411769
S	0.042512	-0.824811	2.402010
O	2.205602	2.606697	-0.592229
O	-2.665004	2.758393	0.883454
O	0.354068	1.372169	-0.870418
O	-3.062970	0.960095	-0.407838
N	0.880554	-1.271091	-0.838567
N	-1.587736	-1.175743	0.333053
N	2.435146	0.417438	-0.710843
N	-1.725215	0.847141	1.448142
C	0.246187	-2.491174	-0.588474
C	-1.019760	-2.431789	0.009073
C	0.773130	-3.726771	-0.939942
C	-1.741393	-3.590365	0.233789
C	0.045531	-4.881367	-0.697248
C	-1.210917	-4.821269	-0.117284
C	2.168882	-0.950613	-0.662643
C	-1.140453	-0.403808	1.336212
C	1.554238	1.463194	-0.731696
C	-2.532565	1.483869	0.541950
C	1.421315	3.805697	-0.585364
C	-3.416778	3.602382	0.003815
C	2.361094	4.967073	-0.373184
C	-2.566382	4.115739	-1.137833
H	1.745433	-3.782334	-1.403070
H	-2.712939	-3.520551	0.704670
H	0.252386	-0.477541	-0.932872
H	-2.343638	-0.814399	-0.239558
H	0.468723	-5.837221	-0.975261
H	-1.773673	-5.725807	0.067978
H	3.413313	0.630228	-0.580796
H	-1.339754	1.394921	2.202349
H	0.675932	3.753129	0.211769
H	0.884693	3.900098	-1.532330
H	-3.757146	4.422135	0.635002
H	-4.295303	3.073769	-0.367836
H	2.888404	4.887472	0.576841
H	3.098394	5.038742	-1.172249
H	1.790650	5.895471	-0.361580
H	-3.158552	4.789629	-1.757325
H	-1.705140	4.672895	-0.769185
H	-2.210556	3.304403	-1.770931

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.646840
S2	C18	1.646990
O3	C21	1.432744
O3	C19	1.323376
O4	C22	1.432217
O4	C20	1.326113
O5	C19	1.211585
O6	C20	1.207380
N7	H27	1.016469
N7	C17	1.339195
N7	C11	1.397702
N8	C18	1.342488
N8	C12	1.416055
N8	H28	1.014811
N9	H31	1.009457
N9	C17	1.394555
N9	C19	1.367494
N10	C18	1.385405
N10	C20	1.370555
N10	H32	1.008698
C11	C13	1.388488
C11	C12	1.401146
C12	C14	1.383311
C13	C15	1.386143
C13	H25	1.078401
C14	C16	1.385562
C14	H26	1.081899
C15	H29	1.081684
C15	C16	1.385147
C16	H30	1.081298
C21	C23	1.508973
C21	H33	1.092603
C21	H34	1.092529
C22	H35	1.089148
C22	C24	1.513297
C22	H36	1.090579
C23	H37	1.089468
C23	H39	1.089708
C23	H38	1.089611
C24	H41	1.089983
C24	H42	1.088895
C24	H40	1.090213

Total SCF energy

	Value	Units
Total Energy	-1860.83326501	Eh
Nuclear Repulsion	2513.91799753	Eh
Electronic Energy	-4374.75126254	Eh
One Electron Energy	-7552.47936841	Eh
Two Electron Energy	3177.72810587	Eh
Potential Energy	-3716.01506218	Eh
Kinetic Energy	1855.18179718	Eh
Virial Ratio	2.00304631
Dispersion correction	-0.023913094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.36921	6.00872	-1.36050
y	24.36500	-21.90601	2.45899
z	-7.03693	6.23873	-0.79820
μ [Debye]			7.42566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83326501	Eh
Final Single Point Energy	-1860.8571781
Nuclear Repulsion	2513.91799753	Eh
Dispersion correction	-0.023913094	Eh

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