thiophanate_CONF193_gas

Title:	thiophanate_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396580
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_CONF193_gas
S	-0.659203	-0.754020	-2.581979
S	0.660682	-0.753574	2.582902
O	1.871829	2.771606	-0.687649
O	-1.872748	2.770987	0.689942
O	2.693050	0.824382	0.081518
O	-2.691700	0.823614	-0.081373
N	1.182656	-1.276130	-0.736452
N	-1.180146	-1.276551	0.736644
N	1.067378	0.897364	-1.530062
N	-1.066631	0.896887	1.530840
C	0.580531	-2.507238	-0.390856
C	-0.577032	-2.507441	0.391887
C	1.159400	-3.704852	-0.764889
C	-1.154453	-3.705261	0.767469
C	0.582546	-4.906173	-0.376720
C	-0.576078	-4.906390	0.380960
C	0.594903	-0.404536	-1.564042
C	-0.593366	-0.404706	1.564653
C	1.954932	1.448524	-0.637196
C	-1.954430	1.447859	0.638114
C	2.602040	3.506198	0.304243
C	-2.603638	3.505986	-0.301114
C	1.914692	3.464995	1.652752
C	-1.916059	3.467243	-1.649568
H	2.054849	-3.691380	-1.371374
H	-2.049857	-3.692070	1.374023
H	1.928034	-0.936448	-0.133426
H	-1.925172	-0.937308	0.132942
H	1.036993	-5.840950	-0.675522
H	-1.029281	-5.841329	0.681140
H	0.557797	1.520389	-2.138609
H	-0.557767	1.520000	2.139895
H	2.634262	4.522492	-0.084969
H	3.625486	3.134854	0.370722
H	-2.637036	4.521756	0.089369
H	-3.626667	3.133602	-0.368215
H	2.439255	4.123701	2.345212
H	0.884800	3.816295	1.577329
H	1.921681	2.463275	2.082959
H	-2.440887	4.126706	-2.341109
H	-0.886377	3.818995	-1.573451
H	-1.922407	2.466171	-2.081279

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	1.652609
S2	C18	1.652627
O3	C21	1.434114
O3	C19	1.326649
O4	C22	1.434091
O4	C20	1.326660
O5	C19	1.204542
O6	C20	1.204537
N7	C11	1.413371
N7	C17	1.337922
N7	H27	1.017159
N8	C18	1.337918
N8	H28	1.017156
N8	C12	1.413398
N9	H31	1.009040
N9	C19	1.374314
N9	C17	1.385399
N10	H32	1.009039
N10	C20	1.374306
N10	C18	1.385376
C11	C13	1.381763
C11	C12	1.397369
C12	C14	1.381756
C13	H25	1.081589
C13	C15	1.388023
C14	H26	1.081587
C14	C16	1.388027
C15	H29	1.081486
C15	C16	1.384373
C16	H30	1.081486
C21	H34	1.090760
C21	H33	1.088751
C21	C23	1.514141
C22	H35	1.088752
C22	H36	1.090762
C22	C24	1.514131
C23	H39	1.090216
C23	H38	1.090769
C23	H37	1.090211
C24	H42	1.090211
C24	H41	1.090765
C24	H40	1.090213

Total SCF energy

	Value	Units
Total Energy	-1860.82829527	Eh
Nuclear Repulsion	2610.86200910	Eh
Electronic Energy	-4471.69030437	Eh
One Electron Energy	-7746.31906422	Eh
Two Electron Energy	3274.62875985	Eh
Potential Energy	-3716.03075177	Eh
Kinetic Energy	1855.20245650	Eh
Virial Ratio	2.00303247
Dispersion correction	-0.028095731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00537	0.00512	-0.00026
y	17.25115	-15.55610	1.69505
z	0.01053	-0.00944	0.00109
μ [Debye]			4.30847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.82829527	Eh
Final Single Point Energy	-1860.856391
Nuclear Repulsion	2610.8620091	Eh
Dispersion correction	-0.028095731	Eh

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