thiophanate_CONF35_water

Title:	thiophanate_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396467
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_CONF35_water
S	3.393274	-1.958905	-0.180426
S	0.354109	-0.820109	2.381409
O	2.227278	2.604554	-0.732150
O	-2.592265	2.699733	1.180151
O	0.375226	1.357333	-0.992524
O	-3.005320	0.928298	-0.142784
N	0.903404	-1.278613	-0.892093
N	-1.479773	-1.211521	0.502998
N	2.451226	0.414262	-0.721125
N	-1.536508	0.816701	1.614604
C	0.281619	-2.499144	-0.588710
C	-0.927072	-2.454606	0.115223
C	0.778758	-3.723247	-1.014429
C	-1.629864	-3.622395	0.366201
C	0.079363	-4.889580	-0.741235
C	-1.126467	-4.842848	-0.057548
C	2.164287	-0.933899	-0.609317
C	-0.944643	-0.415528	1.433377
C	1.573400	1.465179	-0.825191
C	-2.432977	1.450372	0.789242
C	1.466495	3.831964	-0.741315
C	-3.425077	3.560788	0.377202
C	0.887757	4.141051	0.617950
C	-2.690465	4.077276	-0.836815
H	1.700539	-3.760756	-1.575252
H	-2.567662	-3.572555	0.903739
H	0.269546	-0.502811	-1.070139
H	-2.315844	-0.895655	0.021656
H	0.473563	-5.837383	-1.082353
H	-1.675803	-5.752053	0.145477
H	3.422510	0.644743	-0.555916
H	-1.100834	1.380970	2.332778
H	0.695353	3.787502	-1.510974
H	2.190364	4.588987	-1.034608
H	-3.687608	4.376799	1.046864
H	-4.344607	3.042397	0.104750
H	1.665205	4.176573	1.380960
H	0.411974	5.121307	0.582340
H	0.133303	3.417730	0.923574
H	-1.791484	4.625044	-0.554654
H	-2.412884	3.280568	-1.526388
H	-3.344303	4.766274	-1.372364

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	1.656802
S2	C18	1.658073
O3	C21	1.444095
O3	C19	1.316962
O4	C22	1.442123
O4	C20	1.318744
O5	C19	1.214600
O6	C20	1.211945
N7	H27	1.017519
N7	C17	1.337391
N7	C11	1.402980
N8	C18	1.336254
N8	H28	1.015124
N8	C12	1.414605
N9	H31	1.011834
N9	C17	1.382886
N9	C19	1.373257
N10	C18	1.378962
N10	C20	1.373469
N10	H32	1.011922
C11	C13	1.388097
C11	C12	1.399442
C12	C14	1.385871
C13	H25	1.079634
C13	C15	1.387127
C14	H26	1.082080
C14	C16	1.386534
C15	C16	1.386953
C15	H29	1.081705
C16	H30	1.081500
C21	C23	1.509329
C21	H33	1.090418
C21	H34	1.087700
C22	H35	1.087770
C22	C24	1.510050
C22	H36	1.090181
C23	H39	1.088945
C23	H37	1.089895
C23	H38	1.090202
C24	H40	1.089877
C24	H41	1.089636
C24	H42	1.090429

Solvation input


CPCM Dielectric	-0.04561794Eh
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	-1860.85587463	Eh
Nuclear Repulsion	2544.15163958	Eh
Electronic Energy	-4405.00751421	Eh
One Electron Energy	-7613.52440163	Eh
Two Electron Energy	3208.51688743	Eh
Potential Energy	-3715.95223152	Eh
Kinetic Energy	1855.09635689	Eh
Virial Ratio	2.00310470
Dispersion correction	-0.025619866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.35920	8.93820	-2.42100
y	22.59605	-19.19797	3.39809
z	-4.70650	3.58797	-1.11853
μ [Debye]			10.97967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85587463	Eh
Final Single Point Energy	-1860.8814945
CPCM Dielectric	-0.04561794	Eh
Nuclear Repulsion	2544.15163958	Eh
Dispersion correction	-0.025619866	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License