thiophanate_CONF131_octanol

Title:	thiophanate_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396546
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_CONF131_octanol
S	3.424289	-2.063481	-0.067241
S	-0.010153	-0.767363	2.389619
O	2.458041	2.547268	-0.463445
O	-2.970535	2.677822	0.952211
O	0.557285	1.408372	-0.821000
O	-3.206025	0.898246	-0.400384
N	0.966025	-1.263191	-0.791077
N	-1.572016	-1.129292	0.274142
N	2.579977	0.354648	-0.546735
N	-1.794553	0.873905	1.404832
C	0.280236	-2.466461	-0.585253
C	-1.003823	-2.387910	-0.031448
C	0.784129	-3.707350	-0.954667
C	-1.761080	-3.534819	0.142940
C	0.025238	-4.851784	-0.759604
C	-1.246277	-4.771828	-0.213358
C	2.238074	-0.983232	-0.489972
C	-1.178892	-0.353127	1.287906
C	1.753552	1.448626	-0.625766
C	-2.707845	1.449884	0.556112
C	1.760657	3.808344	-0.476453
C	-3.875996	3.470473	0.159735
C	2.787584	4.890128	-0.265105
C	-3.187123	4.086833	-1.033975
H	1.761411	-3.778071	-1.406688
H	-2.753282	-3.452211	0.567640
H	0.374560	-0.455015	-0.972178
H	-2.347145	-0.806984	-0.298430
H	0.431277	-5.811007	-1.052455
H	-1.837877	-5.665602	-0.067053
H	3.558703	0.534859	-0.364545
H	-1.456808	1.436613	2.173983
H	1.012741	3.815352	0.318631
H	1.247937	3.933201	-1.431918
H	-4.225049	4.240339	0.845190
H	-4.737962	2.871696	-0.136594
H	3.300284	4.778271	0.690520
H	3.531790	4.901047	-1.061507
H	2.287902	5.858407	-0.263227
H	-2.322056	4.678385	-0.732998
H	-2.863944	3.339604	-1.758237
H	-3.886736	4.754951	-1.537998

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	1.659140
S2	C18	1.658708
O3	C21	1.441120
O3	C19	1.315168
O4	C22	1.440893
O4	C20	1.316713
O5	C19	1.212762
O6	C20	1.211351
N7	C11	1.400189
N7	H27	1.017731
N7	C17	1.336843
N8	C18	1.335925
N8	C12	1.414337
N8	H28	1.016143
N9	C17	1.382043
N9	H31	1.011718
N9	C19	1.373322
N10	C18	1.377795
N10	C20	1.373383
N10	H32	1.011091
C11	C13	1.389309
C11	C12	1.400599
C12	C14	1.385370
C13	C15	1.386973
C13	H25	1.079076
C14	C16	1.386420
C14	H26	1.082432
C15	H29	1.082007
C15	C16	1.386192
C16	H30	1.081771
C21	H34	1.091506
C21	C23	1.506487
C21	H33	1.091598
C22	H35	1.088292
C22	C24	1.509765
C22	H36	1.090564
C23	H37	1.090226
C23	H39	1.089610
C23	H38	1.090054
C24	H40	1.090349
C24	H41	1.089657
C24	H42	1.090816

Solvation input


CPCM Dielectric	-0.03836708Eh
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	-1860.86499090	Eh
Nuclear Repulsion	2486.93088027	Eh
Electronic Energy	-4347.79587117	Eh
One Electron Energy	-7499.12284024	Eh
Two Electron Energy	3151.32696907	Eh
Potential Energy	-3715.97219288	Eh
Kinetic Energy	1855.10720198	Eh
Virial Ratio	2.00310375
Dispersion correction	-0.022465344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.98580	5.79776	-2.18804
y	24.17211	-20.77349	3.39863
z	-7.14304	5.86332	-1.27973
μ [Debye]			10.77672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8649909	Eh
Final Single Point Energy	-1860.88745625
CPCM Dielectric	-0.03836708	Eh
Nuclear Repulsion	2486.93088027	Eh
Dispersion correction	-0.022465344	Eh

Report data

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