thiophanate_CONF78_water

Title:	thiophanate_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467413
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_CONF78_water
S	0.548966	-2.141072	2.487459
S	-0.470708	1.512342	-2.477692
O	1.025940	-2.233777	-1.750713
O	2.855914	2.214189	0.805626
O	2.042727	-0.939082	-0.231651
O	0.938818	1.675719	1.845095
N	-1.634889	-0.997103	1.604602
N	-1.086244	1.312299	0.121640
N	-0.188047	-1.528772	-0.056764
N	1.020289	2.075560	-0.411046
C	-2.592031	-0.470059	0.722676
C	-2.324407	0.670667	-0.045524
C	-3.859531	-1.041809	0.662256
C	-3.310933	1.199595	-0.867941
C	-4.841549	-0.508845	-0.156851
C	-4.562752	0.608782	-0.931275
C	-0.413781	-1.506876	1.238064
C	-0.212390	1.616876	-0.838511
C	1.031824	-1.527506	-0.597043
C	1.565541	1.954533	0.843618
C	2.213410	-2.235083	-2.540875
C	3.614203	2.048942	2.021791
C	2.006313	-3.207721	-3.676732
C	3.938894	0.599299	2.294543
H	-4.067311	-1.919274	1.261724
H	-3.103082	2.091807	-1.440436
H	-1.959309	-1.260934	2.522270
H	-0.719748	1.317893	1.071350
H	-5.819810	-0.969388	-0.193171
H	-5.323762	1.035444	-1.570772
H	1.660183	2.290379	-1.164664
H	3.076405	-2.534888	-1.942040
H	2.409555	-1.230360	-2.926077
H	3.085499	2.509435	2.856620
H	4.522564	2.621153	1.846371
H	1.827256	-4.218515	-3.308408
H	1.168637	-2.918163	-4.311876
H	2.900689	-3.235676	-4.298657
H	4.575422	0.549226	3.178362
H	3.051471	-0.002591	2.492021
H	4.487755	0.152864	1.465591

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	1.700022
S2	C18	1.662700
O3	C21	1.426339
O3	C19	1.352704
O4	C20	1.316787
O4	C22	1.442694
O5	C19	1.225430
O6	C20	1.213868
N7	C17	1.373071
N7	H27	1.008449
N7	C11	1.404169
N8	C18	1.333521
N8	H28	1.017988
N8	C12	1.404522
N9	C17	1.314540
N9	C19	1.334162
N10	H31	1.011707
N10	C20	1.373364
N10	C18	1.382973
C11	C13	1.391799
C11	C12	1.401074
C12	C14	1.389017
C13	C15	1.385405
C13	H25	1.082811
C14	C16	1.385685
C14	H26	1.080275
C15	C16	1.388002
C15	H29	1.081857
C16	H30	1.081727
C21	H32	1.092358
C21	C23	1.509664
C21	H33	1.093765
C22	H35	1.087804
C22	C24	1.510392
C22	H34	1.090193
C23	H38	1.089716
C23	H37	1.090391
C23	H36	1.090609
C24	H40	1.090316
C24	H39	1.090326
C24	H41	1.089823

Solvation input


CPCM Dielectric	-0.13012254Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.37732560	Eh
Nuclear Repulsion	2535.42302634	Eh
Electronic Energy	-4395.80035194	Eh
One Electron Energy	-7624.12879954	Eh
Two Electron Energy	3228.32844760	Eh
Potential Energy	-3715.02783010	Eh
Kinetic Energy	1854.65050450	Eh
Virial Ratio	2.00308782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.93137	-11.69721	-0.76584
y	-4.29716	7.16309	2.86593
z	-4.24089	3.71102	-0.52988
μ [Debye]			7.65956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.3773256	Eh
Dispersion correction	-0.02439931	Eh
Final Single Point Energy	-1860.40172491	Eh
CPCM Dielectric	-0.13012254	Eh
Nuclear Repulsion	2535.42302634	Eh

Report data

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