thiophanate_CONF89_octanol

Title:	thiophanate_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467404
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_CONF89_octanol
S	0.421314	3.416192	-0.311658
S	-0.722934	-2.933575	-0.228304
O	0.969110	0.097387	-2.866694
O	2.810571	-0.656674	1.940975
O	2.027747	0.562176	-0.944515
O	0.927198	0.517259	2.269060
N	-1.712516	1.971284	0.148842
N	-1.196538	-0.627208	1.055295
N	-0.234493	0.941299	-1.230259
N	0.913856	-1.532262	1.238559
C	-2.684160	0.965614	0.038408
C	-2.442596	-0.346031	0.474001
C	-3.951039	1.293149	-0.437888
C	-3.455339	-1.295317	0.405904
C	-4.956172	0.342811	-0.505368
C	-4.704004	-0.956801	-0.090696
C	-0.492338	1.994881	-0.496864
C	-0.365946	-1.617632	0.726431
C	0.998763	0.574861	-1.602781
C	1.512580	-0.456358	1.848495
C	2.138935	-0.519092	-3.393898
C	3.609040	0.415094	2.476481
C	2.263656	-1.970095	-2.981701
C	5.048415	-0.026419	2.429817
H	-4.137808	2.307295	-0.769873
H	-3.269911	-2.297512	0.762646
H	-2.042514	2.875059	0.451269
H	-0.781746	0.142259	1.577952
H	-5.931354	0.617007	-0.886429
H	-5.482365	-1.707253	-0.135373
H	1.520703	-2.286286	0.945134
H	3.036350	0.040905	-3.123290
H	2.028542	-0.449427	-4.477047
H	3.298205	0.628671	3.500870
H	3.454151	1.313567	1.875973
H	2.415893	-2.081823	-1.908260
H	1.377889	-2.540429	-3.264183
H	3.121106	-2.417572	-3.487277
H	5.376911	-0.224242	1.409149
H	5.675332	0.769373	2.832655
H	5.217455	-0.919806	3.031998

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	1.699761
S2	C18	1.664532
O3	C19	1.351420
O3	C21	1.423545
O4	C20	1.316609
O4	C22	1.439794
O5	C19	1.221590
O6	C20	1.211395
N7	H27	1.008548
N7	C11	1.402733
N7	C17	1.380698
N8	C18	1.333782
N8	H28	1.018480
N8	C12	1.403433
N9	C17	1.309346
N9	C19	1.339392
N10	C18	1.381107
N10	C20	1.374068
N10	H31	1.011392
C11	C13	1.392523
C11	C12	1.403035
C12	C14	1.389759
C13	C15	1.384915
C13	H25	1.083323
C14	C16	1.385774
C14	H26	1.079835
C15	H29	1.082299
C15	C16	1.387275
C16	H30	1.082137
C21	C23	1.513562
C21	H33	1.090987
C21	H32	1.091870
C22	H35	1.091721
C22	C24	1.506291
C22	H34	1.091607
C23	H36	1.089924
C23	H38	1.091358
C23	H37	1.090715
C24	H39	1.090324
C24	H40	1.090224
C24	H41	1.090567

Solvation input


CPCM Dielectric	-0.11002953Eh
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	-1860.37489594	Eh
Nuclear Repulsion	2531.95904853	Eh
Electronic Energy	-4392.33394447	Eh
One Electron Energy	-7616.20459023	Eh
Two Electron Energy	3223.87064576	Eh
Potential Energy	-3715.01930122	Eh
Kinetic Energy	1854.64440528	Eh
Virial Ratio	2.00308981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.39915	-14.67458	-0.27543
y	-6.22892	3.78851	-2.44041
z	-1.14591	2.97426	1.82835
μ [Debye]			7.78235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37489594	Eh
Dispersion correction	-0.02425931	Eh
Final Single Point Energy	-1860.39915524	Eh
CPCM Dielectric	-0.11002953	Eh
Nuclear Repulsion	2531.95904853	Eh

Report data

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