thiophanate_CONF34_octanol

Title:	thiophanate_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396507
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_CONF34_octanol
S	0.175627	-0.524139	2.516316
S	-0.067518	-0.204775	-2.472036
O	3.671484	2.179838	0.706362
O	-3.404455	2.495697	-0.384298
O	3.509670	0.280297	-0.482965
O	-3.293361	0.513445	0.668347
N	1.434916	-1.234820	0.281704
N	-1.364773	-1.068631	-0.315546
N	2.106951	0.733793	1.270884
N	-1.906531	1.036556	-1.079126
C	0.657925	-2.389948	0.071000
C	-0.691936	-2.305940	-0.272472
C	1.274701	-3.631062	0.128002
C	-1.413166	-3.466133	-0.510663
C	0.552904	-4.787469	-0.128365
C	-0.795189	-4.705859	-0.439120
C	1.276450	-0.369637	1.279395
C	-1.152344	-0.112153	-1.214332
C	3.140035	1.011728	0.409761
C	-2.915455	1.288925	-0.182409
C	4.804817	2.623689	-0.066922
C	-4.522727	2.915104	0.422916
C	4.404814	3.200934	-1.403348
C	-5.829681	2.357606	-0.088004
H	2.325040	-3.686272	0.384306
H	-2.462372	-3.390706	-0.766316
H	2.172366	-1.047242	-0.392902
H	-2.067957	-0.899978	0.399409
H	1.044563	-5.749753	-0.075707
H	-1.366359	-5.603337	-0.635983
H	1.933930	1.392819	2.018548
H	-1.706267	1.750260	-1.767513
H	5.519386	1.807089	-0.179048
H	5.265917	3.386084	0.558246
H	-4.510510	4.000867	0.348885
H	-4.351055	2.649472	1.466726
H	5.294491	3.604474	-1.888509
H	3.976008	2.454139	-2.070277
H	3.691790	4.017636	-1.288015
H	-6.645228	2.776486	0.503012
H	-5.999555	2.632424	-1.129237
H	-5.882860	1.272911	0.000096

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	1.663026
S2	C18	1.663504
O3	C19	1.317153
O3	C21	1.442018
O4	C20	1.317641
O4	C22	1.441537
O5	C19	1.211850
O6	C20	1.211597
N7	C17	1.330053
N7	H27	1.016913
N7	C11	1.407989
N8	C12	1.409077
N8	H28	1.016893
N8	C18	1.329584
N9	C19	1.373333
N9	C17	1.381073
N9	H31	1.011560
N10	H32	1.011610
N10	C20	1.373215
N10	C18	1.380801
C11	C13	1.387093
C11	C12	1.395405
C12	C14	1.386707
C13	H25	1.082567
C13	C15	1.387080
C14	C16	1.387060
C14	H26	1.082534
C15	H29	1.081893
C15	C16	1.385851
C16	H30	1.081877
C21	H33	1.090879
C21	H34	1.088437
C21	C23	1.509718
C22	H35	1.088352
C22	H36	1.090675
C22	C24	1.509958
C23	H37	1.090757
C23	H39	1.090278
C23	H38	1.089207
C24	H42	1.089565
C24	H41	1.090206
C24	H40	1.090815

Solvation input


CPCM Dielectric	-0.03728719Eh
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	-1860.86520365	Eh
Nuclear Repulsion	2453.64079916	Eh
Electronic Energy	-4314.50600281	Eh
One Electron Energy	-7433.17671422	Eh
Two Electron Energy	3118.67071141	Eh
Potential Energy	-3715.97353117	Eh
Kinetic Energy	1855.10832752	Eh
Virial Ratio	2.00310326
Dispersion correction	-0.021557031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37818	3.30621	-0.07196
y	12.24313	-10.53879	1.70434
z	-3.46315	3.41700	-0.04615
μ [Debye]			4.33754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86520365	Eh
Final Single Point Energy	-1860.88676068
CPCM Dielectric	-0.03728719	Eh
Nuclear Repulsion	2453.64079916	Eh
Dispersion correction	-0.021557031	Eh

Report data

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