thiophanate_CONF176_gas

Title:	thiophanate_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/275080
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF176_gas
S	2.819685	-1.455013	2.189691
S	-3.129770	-1.619420	-1.869734
O	2.516969	2.835524	0.164531
O	-2.785358	2.619034	0.250660
O	1.271454	1.392685	-1.027366
O	-1.188998	1.275131	1.076389
N	1.341928	-1.100414	-0.007228
N	-1.343015	-1.223958	0.085520
N	2.516797	0.720370	0.777838
N	-2.750916	0.522200	-0.427627
C	0.747365	-2.378318	-0.002387
C	-0.648075	-2.440766	-0.028271
C	1.497423	-3.544363	-0.022945
C	-1.283802	-3.673031	-0.096141
C	0.858068	-4.769633	-0.084011
C	-0.527841	-4.831460	-0.126806
C	2.179415	-0.619620	0.921857
C	-2.348554	-0.785376	-0.682206
C	2.028465	1.636345	-0.116692
C	-2.149798	1.463629	0.366552
C	2.150776	3.919276	-0.696533
C	-2.280361	3.719949	1.015816
C	2.953052	3.933857	-1.979090
C	-3.140247	4.922155	0.711886
H	2.575351	-3.482926	0.006058
H	-2.361950	-3.718581	-0.116960
H	1.016313	-0.440627	-0.709009
H	-0.949128	-0.545518	0.732466
H	1.443948	-5.678353	-0.102752
H	-1.027145	-5.789573	-0.175584
H	3.141154	1.051058	1.498344
H	-3.527701	0.815980	-1.001018
H	2.353856	4.810303	-0.104355
H	1.079892	3.886384	-0.904735
H	-1.237461	3.904308	0.748071
H	-2.307783	3.473642	2.079113
H	2.724561	3.077553	-2.610575
H	2.713039	4.835322	-2.543531
H	4.023672	3.945920	-1.776416
H	-2.769878	5.780595	1.271438
H	-3.114407	5.177233	-0.346990
H	-4.177462	4.758318	1.001458

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	1.647796
S2	C18	1.648075
O3	C21	1.431798
O3	C19	1.325048
O4	C22	1.432655
O4	C20	1.323755
O5	C19	1.209034
O6	C20	1.209354
N7	C11	1.409456
N7	C17	1.340055
N7	H27	1.016780
N8	C12	1.405885
N8	C18	1.338979
N8	H28	1.016842
N9	C17	1.389295
N9	C19	1.370278
N9	H31	1.009111
N10	C18	1.391568
N10	C20	1.370530
N10	H32	1.009197
C11	C12	1.397076
C11	C13	1.386604
C12	C14	1.388248
C13	C15	1.383398
C13	H25	1.080067
C14	C16	1.383609
C14	H26	1.079311
C15	C16	1.387947
C15	H29	1.081378
C16	H30	1.081510
C21	C23	1.512882
C21	H34	1.091431
C21	H33	1.088965
C22	C24	1.508999
C22	H35	1.092390
C22	H36	1.091797
C23	H38	1.090339
C23	H39	1.089702
C23	H37	1.088227
C24	H40	1.089583
C24	H41	1.089473
C24	H42	1.089270

Total SCF energy

	Value	Units
Total Energy	-1860.83391136	Eh
Nuclear Repulsion	2454.85521819	Eh
Electronic Energy	-4315.68912955	Eh
One Electron Energy	-7434.01461347	Eh
Two Electron Energy	3118.32548392	Eh
Potential Energy	-3716.01618837	Eh
Kinetic Energy	1855.18227701	Eh
Virial Ratio	2.00304640
Dispersion correction	-0.021643281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36739	-0.35966	0.00773
y	24.42465	-21.75669	2.66795
z	-3.35783	3.27022	-0.08761
μ [Debye]			6.78508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83391136	Eh
Nuclear Repulsion	2454.85521819	Eh
Dispersion correction	-0.021643281	Eh

Report data

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