thiophanate_CONF56_octanol

Title:	thiophanate_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396499
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_CONF56_octanol
S	0.261877	-0.985553	-2.520734
S	-3.357611	-1.965528	-0.337525
O	2.883815	2.664977	-0.966086
O	-2.336993	2.641396	0.126067
O	3.049159	0.976156	0.509408
O	-0.520296	1.452767	0.707636
N	1.618167	-1.187304	-0.247740
N	-0.981369	-1.198739	0.642745
N	1.888557	0.765617	-1.456455
N	-2.513332	0.449216	0.171448
C	1.003973	-2.415686	0.092232
C	-0.317026	-2.429908	0.555898
C	1.739680	-3.588566	0.042094
C	-0.882440	-3.631867	0.961317
C	1.165881	-4.787836	0.437015
C	-0.143315	-4.804012	0.893634
C	1.304043	-0.475516	-1.334767
C	-2.202113	-0.898245	0.188403
C	2.646178	1.443846	-0.532556
C	-1.682952	1.524875	0.367258
C	3.690903	3.534161	-0.148459
C	-1.660028	3.894075	0.348445
C	2.889591	4.183891	0.955560
C	-1.662286	4.285912	1.807207
H	2.760955	-3.556950	-0.315743
H	-1.891914	-3.650383	1.343320
H	2.317404	-0.813668	0.387558
H	-0.391731	-0.400015	0.868935
H	1.741566	-5.702734	0.390504
H	-0.595578	-5.733104	1.215165
H	1.626816	1.265583	-2.296126
H	-3.459645	0.648504	-0.126542
H	4.065175	4.282335	-0.845616
H	4.548798	2.985957	0.244719
H	-2.226955	4.609189	-0.245201
H	-0.647887	3.850848	-0.057462
H	3.530790	4.892365	1.482389
H	2.038710	4.739088	0.557475
H	2.523717	3.461665	1.685259
H	-1.221476	5.279163	1.904934
H	-2.676686	4.331745	2.205137
H	-1.076112	3.602755	2.422154

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	1.659146
S2	C18	1.658574
O3	C21	1.440620
O3	C19	1.317414
O4	C20	1.316268
O4	C22	1.441159
O5	C19	1.211122
O6	C20	1.213600
N7	C11	1.414828
N7	C17	1.336766
N7	H27	1.015943
N8	H28	1.018231
N8	C18	1.336764
N8	C12	1.401667
N9	H31	1.011693
N9	C17	1.377271
N9	C19	1.373890
N10	H32	1.011940
N10	C18	1.383039
N10	C20	1.372922
C11	C13	1.385434
C11	C12	1.400081
C12	C14	1.388799
C13	H25	1.082612
C13	C15	1.386887
C14	H26	1.079494
C14	C16	1.387375
C15	H29	1.081950
C15	C16	1.386635
C16	H30	1.082190
C21	H34	1.091375
C21	H33	1.088977
C21	C23	1.510996
C22	H36	1.091356
C22	H35	1.088673
C22	C24	1.510473
C23	H37	1.091156
C23	H38	1.091198
C23	H39	1.089924
C24	H40	1.091060
C24	H41	1.090622
C24	H42	1.090167

Solvation input


CPCM Dielectric	-0.03876666Eh
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	-1860.86408496	Eh
Nuclear Repulsion	2507.50450689	Eh
Electronic Energy	-4368.36859185	Eh
One Electron Energy	-7540.25864962	Eh
Two Electron Energy	3171.89005777	Eh
Potential Energy	-3715.94037841	Eh
Kinetic Energy	1855.07629345	Eh
Virial Ratio	2.00311997
Dispersion correction	-0.023548736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.96574	-6.89860	2.06714
y	23.38965	-19.94269	3.44696
z	11.67381	-10.10825	1.56556
μ [Debye]			10.96383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86408496	Eh
Final Single Point Energy	-1860.8876337
CPCM Dielectric	-0.03876666	Eh
Nuclear Repulsion	2507.50450689	Eh
Dispersion correction	-0.023548736	Eh

Report data

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