thiophanate_CONF89_water

Title:	thiophanate_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467414
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_CONF89_water
S	0.370631	3.455832	-0.327194
S	-0.698125	-2.849719	-0.354677
O	0.928712	0.070776	-2.886847
O	2.828408	-0.674033	1.911001
O	1.975466	0.659297	-0.990659
O	0.965140	0.544424	2.198948
N	-1.748837	1.996475	0.121740
N	-1.186695	-0.604956	1.024696
N	-0.290040	1.010324	-1.313994
N	0.924774	-1.516483	1.188598
C	-2.707992	0.975149	0.024633
C	-2.442396	-0.330982	0.457121
C	-3.985672	1.286263	-0.433333
C	-3.443102	-1.293895	0.405567
C	-4.978305	0.322085	-0.486298
C	-4.702900	-0.973802	-0.073660
C	-0.539355	2.038824	-0.530346
C	-0.348755	-1.574821	0.654146
C	0.943961	0.627865	-1.650979
C	1.536281	-0.449041	1.799381
C	2.119514	-0.544813	-3.375162
C	3.639976	0.368583	2.489228
C	2.307712	-1.953248	-2.854292
C	5.072467	-0.093022	2.438234
H	-4.192479	2.298335	-0.758384
H	-3.238501	-2.292154	0.762827
H	-2.081725	2.887375	0.457973
H	-0.775577	0.155480	1.561331
H	-5.962644	0.582837	-0.851778
H	-5.472099	-1.733729	-0.104453
H	1.528779	-2.266017	0.876443
H	2.995119	0.070335	-3.160741
H	1.997669	-0.564738	-4.458103
H	3.321472	0.548756	3.516938
H	3.504179	1.288627	1.918629
H	2.484450	-1.979672	-1.779933
H	1.441003	-2.576934	-3.073206
H	3.173250	-2.401997	-3.343251
H	5.405749	-0.260511	1.414516
H	5.706754	0.679074	2.872306
H	5.223632	-1.007868	3.010594

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	1.696248
S2	C18	1.662873
O3	C19	1.355710
O3	C21	1.426678
O4	C20	1.316310
O4	C22	1.442233
O5	C19	1.225158
O6	C20	1.213601
N7	H27	1.008747
N7	C11	1.404462
N7	C17	1.374720
N8	C18	1.334200
N8	H28	1.017476
N8	C12	1.404987
N9	C17	1.316843
N9	C19	1.335138
N10	C18	1.382360
N10	C20	1.373473
N10	H31	1.011960
C11	C13	1.392477
C11	C12	1.401273
C12	C14	1.389702
C13	C15	1.384834
C13	H25	1.082921
C14	C16	1.385355
C14	H26	1.079823
C15	H29	1.081892
C15	C16	1.387603
C16	H30	1.081714
C21	C23	1.513411
C21	H33	1.089956
C21	H32	1.091360
C22	C24	1.505892
C22	H34	1.090915
C22	H35	1.091103
C23	H36	1.089120
C23	H38	1.090694
C23	H37	1.089996
C24	H39	1.089554
C24	H40	1.089436
C24	H41	1.089674

Solvation input


CPCM Dielectric	-0.13109303Eh
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	-1860.37687902	Eh
Nuclear Repulsion	2533.84379450	Eh
Electronic Energy	-4394.22067351	Eh
One Electron Energy	-7620.55244135	Eh
Two Electron Energy	3226.33176784	Eh
Potential Energy	-3715.02224746	Eh
Kinetic Energy	1854.64536844	Eh
Virial Ratio	2.00309035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.69151	-15.10385	-0.41234
y	-6.84724	4.15718	-2.69006
z	-0.23369	2.38175	2.14806
μ [Debye]			8.81261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37687902	Eh
Dispersion correction	-0.02442927	Eh
Final Single Point Energy	-1860.40130828	Eh
CPCM Dielectric	-0.13109303	Eh
Nuclear Repulsion	2533.8437945	Eh

Report data

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