thiophanate_CONF107_octanol

Title:	thiophanate_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467393
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_CONF107_octanol
S	0.449447	-1.315767	-3.020493
S	-0.769462	1.648440	2.531646
O	1.137610	2.422032	-1.426278
O	2.694898	-1.460996	1.742739
O	2.018414	0.511830	-0.655328
O	0.828863	-2.252113	0.779635
N	-1.732474	-0.971171	-1.608691
N	-1.266892	-0.584893	1.133400
N	-0.195173	0.668502	-1.281100
N	0.809239	-0.382514	2.109163
C	-2.706305	-0.385687	-0.788089
C	-2.489715	-0.173225	0.581393
C	-3.956378	-0.084834	-1.324502
C	-3.509377	0.344618	1.371322
C	-4.968848	0.430018	-0.532560
C	-4.741238	0.653594	0.817901
C	-0.481137	-0.455919	-1.881280
C	-0.440208	0.155290	1.873172
C	1.060245	1.112460	-1.115431
C	1.407227	-1.440308	1.467811
C	2.374353	3.096507	-1.216053
C	3.503242	-2.439487	1.063849
C	3.378199	2.836526	-2.318701
C	4.933196	-2.208993	1.477938
H	-4.124222	-0.251453	-2.381670
H	-3.341790	0.484910	2.429101
H	-2.064693	-1.640035	-2.286109
H	-0.864164	-1.425489	0.723047
H	-5.930667	0.661425	-0.971602
H	-5.525803	1.051420	1.448015
H	1.413738	0.220558	2.650583
H	2.792628	2.845561	-0.238592
H	2.113234	4.155453	-1.194518
H	3.382999	-2.320458	-0.014743
H	3.172785	-3.443274	1.337534
H	2.964923	3.086856	-3.297000
H	4.259209	3.460995	-2.161858
H	3.707615	1.798403	-2.340781
H	5.569659	-2.936315	0.973708
H	5.278352	-1.213572	1.196979
H	5.069268	-2.336530	2.552330

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	1.703858
S2	C18	1.664780
O3	C21	1.424305
O3	C19	1.348180
O4	C20	1.316856
O4	C22	1.439360
O5	C19	1.220876
O6	C20	1.211247
N7	C11	1.401615
N7	C17	1.380447
N7	H27	1.008287
N8	H28	1.018421
N8	C12	1.403381
N8	C18	1.333619
N9	C17	1.306260
N9	C19	1.341872
N10	C18	1.380595
N10	C20	1.373991
N10	H31	1.011064
C11	C13	1.393174
C11	C12	1.402688
C12	C14	1.389914
C13	C15	1.384681
C13	H25	1.083299
C14	H26	1.080122
C14	C16	1.385360
C15	C16	1.387637
C15	H29	1.082314
C16	H30	1.082059
C21	H32	1.092409
C21	H33	1.090877
C21	C23	1.513648
C22	H34	1.091782
C22	H35	1.091647
C22	C24	1.506441
C23	H38	1.089358
C23	H36	1.091115
C23	H37	1.091210
C24	H41	1.090458
C24	H40	1.090382
C24	H39	1.090106

Solvation input


CPCM Dielectric	-0.10946527Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.37509398	Eh
Nuclear Repulsion	2517.00782232	Eh
Electronic Energy	-4377.38291630	Eh
One Electron Energy	-7586.38694171	Eh
Two Electron Energy	3209.00402542	Eh
Potential Energy	-3715.02637739	Eh
Kinetic Energy	1854.65128341	Eh
Virial Ratio	2.00308619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.79810	-16.98733	-0.18923
y	2.03755	-2.54006	-0.50251
z	-0.95611	3.57059	2.61447
μ [Debye]			6.78417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37509398	Eh
Dispersion correction	-0.02340354	Eh
Final Single Point Energy	-1860.39849752	Eh
CPCM Dielectric	-0.10946527	Eh
Nuclear Repulsion	2517.00782232	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License