thiophanate_CONF54_octanol

Title:	thiophanate_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467399
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_CONF54_octanol
S	0.540988	3.360649	-0.412228
S	-0.736101	-2.950131	-0.209505
O	0.900185	0.019589	-2.977201
O	2.913112	-0.665304	1.740243
O	2.034961	0.469741	-1.095551
O	1.051307	0.523432	2.148914
N	-1.615248	1.978565	0.130940
N	-1.126100	-0.613491	1.048272
N	-0.224467	0.908187	-1.307685
N	0.975965	-1.546596	1.167695
C	-2.614404	0.995684	0.063867
C	-2.385473	-0.316176	0.505887
C	-3.887886	1.345181	-0.376461
C	-3.418095	-1.245616	0.478986
C	-4.913376	0.414434	-0.403014
C	-4.674215	-0.885890	0.016954
C	-0.421887	1.966933	-0.562015
C	-0.323826	-1.622776	0.706503
C	0.985249	0.506762	-1.718998
C	1.612327	-0.460856	1.720614
C	2.039579	-0.622208	-3.539950
C	3.757019	0.406148	2.199974
C	2.163659	-2.068722	-3.111260
C	3.861359	0.451699	3.705323
H	-4.064267	2.359494	-0.713494
H	-3.242315	-2.247902	0.840155
H	-1.906734	2.889766	0.449838
H	-0.677344	0.157304	1.540547
H	-5.894277	0.704101	-0.756910
H	-5.468435	-1.620793	0.002948
H	1.562302	-2.309540	0.856182
H	2.954291	-0.069948	-3.314383
H	1.886688	-0.567695	-4.618878
H	3.407948	1.354749	1.789435
H	4.726349	0.188091	1.754794
H	2.992405	-2.534702	-3.647095
H	2.361622	-2.167061	-2.044027
H	1.259233	-2.631269	-3.346434
H	4.210789	-0.498771	4.109687
H	4.587923	1.216539	3.983207
H	2.915355	0.707267	4.181077

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	1.700591
S2	C18	1.664606
O3	C19	1.351905
O3	C21	1.423660
O4	C20	1.316900
O4	C22	1.439285
O5	C19	1.221455
O6	C20	1.211201
N7	H27	1.008438
N7	C11	1.403163
N7	C17	1.380012
N8	C12	1.403067
N8	H28	1.018745
N8	C18	1.333831
N9	C17	1.309940
N9	C19	1.339303
N10	C20	1.374594
N10	H31	1.011393
N10	C18	1.381289
C11	C13	1.392046
C11	C12	1.403128
C12	C14	1.389565
C13	C15	1.385144
C13	H25	1.083297
C14	C16	1.385898
C14	H26	1.079777
C15	H29	1.082274
C15	C16	1.387232
C16	H30	1.082157
C21	H32	1.092048
C21	C23	1.513794
C21	H33	1.091070
C22	C24	1.509648
C22	H34	1.090980
C22	H35	1.088731
C23	H37	1.089884
C23	H36	1.091364
C23	H38	1.090758
C24	H40	1.090915
C24	H41	1.089303
C24	H39	1.090415

Solvation input


CPCM Dielectric	-0.10926020Eh
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	-1860.37363611	Eh
Nuclear Repulsion	2538.75700204	Eh
Electronic Energy	-4399.13063815	Eh
One Electron Energy	-7629.87072472	Eh
Two Electron Energy	3230.74008657	Eh
Potential Energy	-3715.02251389	Eh
Kinetic Energy	1854.64887777	Eh
Virial Ratio	2.00308671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.45589	-11.85590	-0.40001
y	-5.19849	2.93661	-2.26188
z	1.49751	0.51548	2.01298
μ [Debye]			7.76320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37363611	Eh
Dispersion correction	-0.02459234	Eh
Final Single Point Energy	-1860.39822846	Eh
CPCM Dielectric	-0.1092602	Eh
Nuclear Repulsion	2538.75700204	Eh

Report data

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