thiophanate_CONF39_water

Title:	thiophanate_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396465
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_CONF39_water
S	0.036422	-0.943185	-2.476867
S	-3.373452	-1.917266	-0.141491
O	2.618188	2.738670	-0.964436
O	-2.163355	2.652847	0.201739
O	2.895684	1.024106	0.464763
O	-0.398824	1.400924	0.806799
N	1.565766	-1.197566	-0.326315
N	-0.954200	-1.222291	0.777106
N	1.728221	0.794463	-1.494863
N	-2.447407	0.472702	0.348714
C	0.971289	-2.432835	0.028201
C	-0.309370	-2.454355	0.593212
C	1.688412	-3.608838	-0.117336
C	-0.856536	-3.663746	0.998368
C	1.133218	-4.816196	0.280100
C	-0.137877	-4.839142	0.833586
C	1.158271	-0.452322	-1.357103
C	-2.175260	-0.883391	0.350165
C	2.456025	1.493952	-0.562403
C	-1.563708	1.516136	0.480392
C	3.326667	3.645310	-0.094066
C	-1.388309	3.868315	0.283154
C	2.426153	4.208422	0.979235
C	-1.250551	4.363596	1.701942
H	2.679175	-3.575756	-0.550798
H	-1.834040	-3.684902	1.455754
H	2.293352	-0.829154	0.278380
H	-0.338079	-0.438113	0.981332
H	1.694345	-5.732770	0.159270
H	-0.573104	-5.775411	1.156115
H	1.406874	1.307157	-2.305256
H	-3.390184	0.704138	0.062868
H	3.678113	4.432686	-0.757140
H	4.200161	3.148996	0.328736
H	-1.949909	4.577572	-0.320328
H	-0.418369	3.717571	-0.191863
H	2.033727	3.435512	1.639314
H	3.002015	4.903988	1.589991
H	1.590724	4.759413	0.548271
H	-0.647190	3.700381	2.320289
H	-0.762472	5.338290	1.685551
H	-2.225439	4.490614	2.172597

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	1.659326
S2	C18	1.657193
O3	C21	1.442734
O3	C19	1.318048
O4	C20	1.315042
O4	C22	1.443845
O5	C19	1.212075
O6	C20	1.215224
N7	C11	1.415971
N7	C17	1.335651
N7	H27	1.015266
N8	C18	1.337206
N8	C12	1.402713
N8	H28	1.017963
N9	H31	1.011363
N9	C17	1.377786
N9	C19	1.374214
N10	H32	1.011978
N10	C18	1.383132
N10	C20	1.373688
C11	C13	1.385074
C11	C12	1.399924
C12	C14	1.387865
C13	H25	1.081940
C13	C15	1.387051
C14	C16	1.387508
C14	H26	1.079427
C15	H29	1.081467
C15	C16	1.386563
C16	H30	1.081687
C21	H34	1.089991
C21	H33	1.087723
C21	C23	1.509965
C22	H36	1.090481
C22	H35	1.087488
C22	C24	1.509053
C23	H38	1.090161
C23	H39	1.089616
C23	H37	1.089538
C24	H41	1.090192
C24	H42	1.089980
C24	H40	1.089152

Solvation input


CPCM Dielectric	-0.04570449Eh
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	-1860.85579590	Eh
Nuclear Repulsion	2538.64694354	Eh
Electronic Energy	-4399.50273944	Eh
One Electron Energy	-7602.48581397	Eh
Two Electron Energy	3202.98307453	Eh
Potential Energy	-3715.95675306	Eh
Kinetic Energy	1855.10095716	Eh
Virial Ratio	2.00310217
Dispersion correction	-0.025341645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.24664	-7.02405	2.22260
y	23.47036	-19.93131	3.53904
z	10.72080	-9.32987	1.39093
μ [Debye]			11.19530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8557959	Eh
Final Single Point Energy	-1860.88113755
CPCM Dielectric	-0.04570449	Eh
Nuclear Repulsion	2538.64694354	Eh
Dispersion correction	-0.025341645	Eh

Report data

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