thiophanate_CONF114_octanol

Title:	thiophanate_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467394
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_CONF114_octanol
S	0.656162	3.291064	-0.465250
S	-0.725518	-2.963558	-0.017294
O	1.079418	-0.147533	-2.861098
O	2.863446	-0.644636	1.986475
O	2.118299	0.338230	-0.940831
O	1.012210	0.604481	2.232929
N	-1.553754	1.977241	0.034349
N	-1.139988	-0.566392	1.112269
N	-0.117439	0.816603	-1.283531
N	0.937770	-1.521551	1.377537
C	-2.562316	1.003894	-0.022866
C	-2.371212	-0.283189	0.501763
C	-3.812001	1.342708	-0.534908
C	-3.416059	-1.198981	0.487889
C	-4.849656	0.425282	-0.548971
C	-4.647950	-0.850907	-0.043469
C	-0.328504	1.912011	-0.597252
C	-0.339160	-1.602159	0.857420
C	1.104209	0.382340	-1.620467
C	1.570145	-0.415426	1.892782
C	2.260559	-0.784740	-3.336816
C	3.711711	0.431264	2.425262
C	2.012585	-1.202644	-4.766334
C	3.759270	0.545999	3.929456
H	-3.959267	2.337736	-0.937117
H	-3.269371	-2.180298	0.914117
H	-1.844188	2.907269	0.294164
H	-0.701826	0.223065	1.583904
H	-5.811195	0.706685	-0.958556
H	-5.452611	-1.574490	-0.044703
H	1.523874	-2.310132	1.137792
H	2.496801	-1.657322	-2.720793
H	3.114714	-0.105156	-3.285553
H	3.398673	1.365527	1.957164
H	4.692352	0.173380	2.028923
H	1.792932	-0.343919	-5.402054
H	2.903749	-1.690270	-5.163463
H	1.185067	-1.908699	-4.843728
H	4.488027	1.311064	4.200584
H	2.799889	0.838029	4.354851
H	4.075640	-0.390101	4.390295

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	1.699641
S2	C18	1.663672
O3	C19	1.349276
O3	C21	1.423880
O4	C20	1.316793
O4	C22	1.438627
O5	C19	1.221568
O6	C20	1.211281
N7	H27	1.008369
N7	C11	1.402810
N7	C17	1.380004
N8	C18	1.333824
N8	H28	1.018660
N8	C12	1.403151
N9	C17	1.309750
N9	C19	1.339602
N10	C18	1.381148
N10	C20	1.374368
N10	H31	1.011363
C11	C13	1.392370
C11	C12	1.402975
C12	C14	1.389451
C13	C15	1.385134
C13	H25	1.083301
C14	C16	1.386020
C14	H26	1.079894
C15	H29	1.082361
C15	C16	1.387399
C16	H30	1.082152
C21	H32	1.093935
C21	C23	1.509853
C21	H33	1.092723
C22	H35	1.088690
C22	C24	1.509313
C22	H34	1.090851
C23	H37	1.090717
C23	H36	1.090778
C23	H38	1.090546
C24	H39	1.090835
C24	H40	1.089337
C24	H41	1.090296

Solvation input


CPCM Dielectric	-0.10971034Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.37466393	Eh
Nuclear Repulsion	2516.62561210	Eh
Electronic Energy	-4377.00027603	Eh
One Electron Energy	-7585.57578749	Eh
Two Electron Energy	3208.57551146	Eh
Potential Energy	-3715.03439977	Eh
Kinetic Energy	1854.65973584	Eh
Virial Ratio	2.00308139

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.76912	-11.31212	-0.54300
y	-2.89143	0.88842	-2.00302
z	-1.86072	3.77268	1.91196
μ [Debye]			7.17244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37466393	Eh
Dispersion correction	-0.02337651	Eh
Final Single Point Energy	-1860.39804044	Eh
CPCM Dielectric	-0.10971034	Eh
Nuclear Repulsion	2516.6256121	Eh

Report data

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