thiophanate_CONF20_water

Title:	thiophanate_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396472
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_CONF20_water
S	-0.229566	-0.869524	-2.415532
S	-3.368863	-1.937352	0.114493
O	2.647619	2.687321	-1.129114
O	-2.221954	2.620743	0.743233
O	3.020392	0.924106	0.215144
O	-0.364775	1.378910	0.996483
N	1.525893	-1.218029	-0.455722
N	-0.889339	-1.263696	0.871001
N	1.606268	0.799796	-1.584336
N	-2.431866	0.431839	0.675222
C	0.959135	-2.457978	-0.077956
C	-0.268501	-2.490740	0.592767
C	1.657843	-3.631285	-0.311761
C	-0.787167	-3.710025	1.006281
C	1.131813	-4.847529	0.096927
C	-0.091351	-4.882535	0.749586
C	1.022229	-0.437430	-1.415769
C	-2.144385	-0.916238	0.567966
C	2.477314	1.440748	-0.737728
C	-1.561440	1.484665	0.816445
C	3.461726	3.547284	-0.305369
C	-1.476443	3.854696	0.797559
C	2.690141	4.081748	0.876960
C	-0.893147	4.215315	-0.546593
H	2.609713	-3.588938	-0.824536
H	-1.723708	-3.741350	1.542289
H	2.326943	-0.880189	0.069568
H	-0.256815	-0.489297	1.059360
H	1.677096	-5.761822	-0.094011
H	-0.504456	-5.826481	1.078868
H	1.198126	1.351863	-2.327795
H	-3.401949	0.661243	0.501864
H	3.757082	4.354230	-0.972241
H	4.365050	3.021104	0.003579
H	-0.709761	3.795295	1.570632
H	-2.210806	4.593594	1.110356
H	3.338174	4.751823	1.442527
H	1.819268	4.653702	0.557595
H	2.361176	3.291627	1.551463
H	-1.668023	4.280526	-1.310286
H	-0.417621	5.193415	-0.471367
H	-0.137232	3.504293	-0.877367

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	1.659284
S2	C18	1.657606
O3	C21	1.442519
O3	C19	1.317623
O4	C22	1.442698
O4	C20	1.316173
O5	C19	1.212360
O6	C20	1.214745
N7	C17	1.335928
N7	H27	1.015749
N7	C11	1.414707
N8	H28	1.017477
N8	C18	1.337048
N8	C12	1.403029
N9	H31	1.011973
N9	C17	1.378494
N9	C19	1.373421
N10	H32	1.011800
N10	C18	1.382556
N10	C20	1.373327
C11	C13	1.385463
C11	C12	1.399297
C12	C14	1.388043
C13	H25	1.082030
C13	C15	1.386717
C14	C16	1.387383
C14	H26	1.079535
C15	C16	1.386838
C15	H29	1.081537
C16	H30	1.081719
C21	H34	1.090096
C21	H33	1.087711
C21	C23	1.509602
C22	H35	1.090400
C22	H36	1.087705
C22	C24	1.508981
C23	H37	1.090327
C23	H38	1.089745
C23	H39	1.089708
C24	H41	1.090167
C24	H42	1.089207
C24	H40	1.089914

Solvation input


CPCM Dielectric	-0.04568138Eh
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	-1860.85614986	Eh
Nuclear Repulsion	2539.62853004	Eh
Electronic Energy	-4400.48467989	Eh
One Electron Energy	-7604.47295845	Eh
Two Electron Energy	3203.98827855	Eh
Potential Energy	-3715.95413809	Eh
Kinetic Energy	1855.09798823	Eh
Virial Ratio	2.00310397
Dispersion correction	-0.025412408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98098	-8.62630	2.35467
y	22.80609	-19.36587	3.44022
z	5.22103	-3.97511	1.24592
μ [Debye]			11.05957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85614986	Eh
Final Single Point Energy	-1860.88156226
CPCM Dielectric	-0.04568138	Eh
Nuclear Repulsion	2539.62853004	Eh
Dispersion correction	-0.025412408	Eh

Report data

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