thiophanate_CONF195_gas

Title:	thiophanate_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396578
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_CONF195_gas
S	-0.415566	-0.815436	-2.685585
S	0.274041	-0.826942	2.704942
O	2.050589	2.799933	-0.861223
O	-1.916873	2.833239	0.658244
O	2.551639	0.941704	0.304196
O	-2.614826	0.947083	-0.348748
N	1.176053	-1.232295	-0.599317
N	-1.316318	-1.240667	0.617942
N	1.200532	0.885924	-1.545594
N	-1.271997	0.901688	1.506932
C	0.550021	-2.468856	-0.316417
C	-0.687253	-2.473883	0.330233
C	1.170714	-3.662726	-0.629302
C	-1.301913	-3.672938	0.634734
C	0.555570	-4.866169	-0.312940
C	-0.680772	-4.871152	0.310095
C	0.708314	-0.409358	-1.544436
C	-0.828409	-0.410238	1.547565
C	1.993537	1.498184	-0.607218
C	-1.999508	1.516231	0.516720
C	2.743538	3.624519	0.084018
C	-2.507651	3.636037	-0.372231
C	1.913509	3.890420	1.321632
C	-1.672551	3.646899	-1.635153
H	2.128056	-3.645539	-1.132221
H	-2.259287	-3.663649	1.137664
H	1.817999	-0.859233	0.095543
H	-1.952539	-0.865002	-0.080811
H	1.041952	-5.799276	-0.562936
H	-1.162266	-5.808396	0.553974
H	0.809608	1.456286	-2.280520
H	-0.843032	1.484347	2.210320
H	2.937367	4.548006	-0.459344
H	3.703228	3.175113	0.342975
H	-2.562561	4.631423	0.065585
H	-3.524854	3.298202	-0.575830
H	2.427764	4.617534	1.950376
H	0.938004	4.303914	1.064516
H	1.769481	2.987093	1.912759
H	-0.642598	3.936192	-1.424091
H	-1.675309	2.677130	-2.131414
H	-2.085497	4.375909	-2.332792

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	1.652340
S2	C18	1.651835
O3	C21	1.433039
O3	C19	1.327525
O4	C22	1.433660
O4	C20	1.327165
O5	C19	1.204916
O6	C20	1.204816
N7	C17	1.337630
N7	H27	1.016907
N7	C11	1.414578
N8	C18	1.338606
N8	C12	1.413973
N8	H28	1.016935
N9	H31	1.009084
N9	C17	1.385653
N9	C19	1.372687
N10	C18	1.385486
N10	H32	1.009087
N10	C20	1.373847
C11	C13	1.381478
C11	C12	1.396076
C12	C14	1.381398
C13	H25	1.081539
C13	C15	1.388079
C14	H26	1.081476
C14	C16	1.388137
C15	H29	1.081552
C15	C16	1.384463
C16	H30	1.081545
C21	H34	1.090885
C21	H33	1.088871
C21	C23	1.513717
C22	H35	1.088803
C22	H36	1.091003
C22	C24	1.514094
C23	H37	1.090171
C23	H38	1.090273
C23	H39	1.089117
C24	H41	1.089373
C24	H40	1.090431
C24	H42	1.090266

Total SCF energy

	Value	Units
Total Energy	-1860.82936587	Eh
Nuclear Repulsion	2589.95925731	Eh
Electronic Energy	-4450.78862318	Eh
One Electron Energy	-7704.56658395	Eh
Two Electron Energy	3253.77796077	Eh
Potential Energy	-3716.02641871	Eh
Kinetic Energy	1855.19705284	Eh
Virial Ratio	2.00303596
Dispersion correction	-0.027171610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09065	-0.96016	0.13049
y	18.85899	-17.04613	1.81286
z	-0.93895	0.83357	-0.10538
μ [Debye]			4.62761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.82936587	Eh
Final Single Point Energy	-1860.85653748
Nuclear Repulsion	2589.95925731	Eh
Dispersion correction	-0.027171610	Eh

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