thiophanate_CONF7_water

Title:	thiophanate_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396464
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_CONF7_water
S	3.399355	-1.929266	-0.179878
S	0.260949	-0.746792	2.351338
O	2.239072	2.625771	-0.771970
O	-2.616905	2.763249	0.963886
O	0.385524	1.381814	-1.041486
O	-2.972363	0.969951	-0.345383
N	0.911022	-1.260094	-0.914257
N	-1.504805	-1.167740	0.416090
N	2.457512	0.435977	-0.750595
N	-1.592027	0.883433	1.483093
C	0.286288	-2.476065	-0.598918
C	-0.939320	-2.419134	0.075011
C	0.797518	-3.709227	-0.979749
C	-1.642426	-3.582388	0.343540
C	0.097116	-4.870819	-0.688226
C	-1.123563	-4.811986	-0.032995
C	2.170373	-0.910769	-0.628587
C	-1.000379	-0.354440	1.348259
C	1.582130	1.488413	-0.865194
C	-2.444689	1.506540	0.604489
C	1.485477	3.856155	-0.788477
C	-3.392593	3.613983	0.095570
C	0.912948	4.176913	0.571081
C	-2.567037	4.127309	-1.060070
H	1.731384	-3.760052	-1.518691
H	-2.592645	-3.521058	0.857469
H	0.279098	-0.486866	-1.108488
H	-2.313592	-0.854146	-0.111147
H	0.504015	-5.825867	-0.992266
H	-1.672364	-5.718168	0.184511
H	3.428545	0.666343	-0.583683
H	-1.181944	1.458943	2.207437
H	0.711487	3.811239	-1.555291
H	2.211694	4.607982	-1.089475
H	-3.712747	4.431877	0.737334
H	-4.284058	3.087188	-0.244973
H	1.694588	4.222840	1.329259
H	0.432279	5.154446	0.529272
H	0.163615	3.452661	0.887843
H	-2.216862	3.324636	-1.708887
H	-3.183840	4.794605	-1.662510
H	-1.705510	4.696043	-0.711015

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	1.658033
S2	C18	1.658631
O3	C21	1.442922
O3	C19	1.316756
O4	C22	1.442017
O4	C20	1.318386
O5	C19	1.214211
O6	C20	1.211868
N7	H27	1.017318
N7	C17	1.337759
N7	C11	1.402967
N8	C18	1.335980
N8	H28	1.015114
N8	C12	1.414954
N9	H31	1.011846
N9	C17	1.382411
N9	C19	1.373699
N10	C18	1.378607
N10	C20	1.373768
N10	H32	1.011956
C11	C13	1.388192
C11	C12	1.399834
C12	C14	1.385506
C13	H25	1.079420
C13	C15	1.387388
C14	H26	1.082035
C14	C16	1.386690
C15	C16	1.386667
C15	H29	1.081723
C16	H30	1.081507
C21	C23	1.509660
C21	H33	1.090450
C21	H34	1.087766
C22	H35	1.087801
C22	C24	1.510149
C22	H36	1.090042
C23	H39	1.089210
C23	H37	1.089910
C23	H38	1.090120
C24	H42	1.089737
C24	H40	1.089894
C24	H41	1.090259

Solvation input


CPCM Dielectric	-0.04557096Eh
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	-1860.85599214	Eh
Nuclear Repulsion	2545.36754329	Eh
Electronic Energy	-4406.22353543	Eh
One Electron Energy	-7615.92659660	Eh
Two Electron Energy	3209.70306117	Eh
Potential Energy	-3715.95099140	Eh
Kinetic Energy	1855.09499926	Eh
Virial Ratio	2.00310550
Dispersion correction	-0.025747118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79001	8.42625	-2.36376
y	22.55505	-19.16335	3.39170
z	-5.16870	3.93596	-1.23274
μ [Debye]			10.96532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85599214	Eh
Final Single Point Energy	-1860.88173926
CPCM Dielectric	-0.04557096	Eh
Nuclear Repulsion	2545.36754329	Eh
Dispersion correction	-0.025747118	Eh

Report data

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