thiophanate_CONF58_water

Title:	thiophanate_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467412
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_CONF58_water
S	0.473967	3.411623	-0.382266
S	-0.737892	-2.910235	-0.345975
O	0.929905	-0.104393	-2.851349
O	2.941257	-0.705290	1.644101
O	2.062927	0.672102	-1.078227
O	1.086457	0.483341	2.085701
N	-1.629405	1.971959	0.167408
N	-1.117056	-0.648979	1.039798
N	-0.227587	0.946597	-1.301060
N	0.995130	-1.571412	1.072018
C	-2.621664	0.979444	0.102104
C	-2.383878	-0.336952	0.519913
C	-3.904335	1.336039	-0.305174
C	-3.417101	-1.266097	0.500640
C	-4.930670	0.406716	-0.322262
C	-4.683181	-0.900188	0.073080
C	-0.445151	1.995493	-0.530655
C	-0.312866	-1.630004	0.625470
C	0.995905	0.559372	-1.670303
C	1.641087	-0.498845	1.637971
C	2.112328	-0.731518	-3.345677
C	3.795378	0.369256	2.086620
C	2.387222	-2.068715	-2.693227
C	3.901218	0.450063	3.589373
H	-4.088622	2.356497	-0.617443
H	-3.233329	-2.272797	0.845185
H	-1.929373	2.871332	0.512781
H	-0.659613	0.107662	1.544961
H	-5.919201	0.703584	-0.646030
H	-5.478460	-1.633542	0.069284
H	1.579242	-2.314185	0.709758
H	2.973918	-0.067946	-3.253912
H	1.925370	-0.872399	-4.410495
H	3.453961	1.310209	1.653877
H	4.761985	0.131231	1.647827
H	1.532217	-2.738267	-2.784559
H	3.235015	-2.540964	-3.191336
H	2.635134	-1.973262	-1.636412
H	4.645889	1.205239	3.841957
H	2.963840	0.739315	4.061174
H	4.231887	-0.495901	4.017039

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	1.694763
S2	C18	1.662331
O3	C21	1.426804
O3	C19	1.356396
O4	C20	1.316472
O4	C22	1.442219
O5	C19	1.225479
O6	C20	1.213576
N7	H27	1.009027
N7	C11	1.404966
N7	C17	1.374883
N8	C12	1.404450
N8	H28	1.018307
N8	C18	1.334466
N9	C17	1.319485
N9	C19	1.335371
N10	C20	1.374032
N10	H31	1.011994
N10	C18	1.383362
C11	C13	1.392221
C11	C12	1.401430
C12	C14	1.389688
C13	C15	1.384665
C13	H25	1.082963
C14	C16	1.385516
C14	H26	1.079782
C15	H29	1.081735
C15	C16	1.387640
C16	H30	1.081800
C21	H32	1.091369
C21	C23	1.513061
C21	H33	1.090247
C22	C24	1.508641
C22	H34	1.090516
C22	H35	1.087899
C23	H38	1.089692
C23	H37	1.090818
C23	H36	1.089805
C24	H39	1.090241
C24	H40	1.088550
C24	H41	1.089536

Solvation input


CPCM Dielectric	-0.12894340Eh
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	-1860.37528145	Eh
Nuclear Repulsion	2550.52789384	Eh
Electronic Energy	-4410.90317529	Eh
One Electron Energy	-7653.88433829	Eh
Two Electron Energy	3242.98116300	Eh
Potential Energy	-3715.02765846	Eh
Kinetic Energy	1854.65237701	Eh
Virial Ratio	2.00308570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.19183	-12.67090	-0.47907
y	-5.57489	3.03786	-2.53703
z	2.55416	-0.31174	2.24242
μ [Debye]			8.69224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37528145	Eh
Dispersion correction	-0.02527825	Eh
Final Single Point Energy	-1860.40055971	Eh
CPCM Dielectric	-0.1289434	Eh
Nuclear Repulsion	2550.52789384	Eh

Report data

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