thiophanate_CONF157_octanol

Title:	thiophanate_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396536
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_CONF157_octanol
S	1.133862	-0.874771	2.337001
S	-3.287959	-1.896898	1.310943
O	2.596019	2.742208	-0.368811
O	-2.261413	2.627713	0.345088
O	2.384008	0.923053	-1.664615
O	-0.713030	1.325613	-0.628601
N	1.528249	-1.223777	-0.262899
N	-1.200971	-1.286130	-0.263960
N	2.128978	0.828444	0.614589
N	-2.545455	0.444036	0.430723
C	0.867847	-2.475735	-0.254159
C	-0.533372	-2.517465	-0.259477
C	1.604781	-3.645961	-0.304991
C	-1.173316	-3.749047	-0.314899
C	0.960199	-4.873264	-0.346392
C	-0.425069	-4.917346	-0.349709
C	1.614000	-0.433250	0.811405
C	-2.273962	-0.913747	0.441055
C	2.369279	1.462957	-0.581033
C	-1.745956	1.470449	-0.008555
C	2.904278	3.563251	-1.512071
C	-1.536388	3.828067	0.008780
C	3.089671	4.974424	-1.020218
C	-1.732772	4.240639	-1.429628
H	2.685642	-3.588991	-0.301055
H	-2.250668	-3.798745	-0.344581
H	1.898683	-0.880481	-1.144817
H	-0.683837	-0.521178	-0.692972
H	1.538385	-5.786983	-0.378298
H	-0.937514	-5.869431	-0.393452
H	2.165337	1.394977	1.451843
H	-3.379169	0.699624	0.944361
H	2.086449	3.504761	-2.232592
H	3.812184	3.191487	-1.990713
H	-0.479610	3.702336	0.251750
H	-1.946881	4.577132	0.683403
H	3.326281	5.615287	-1.869571
H	2.182774	5.361046	-0.553953
H	3.910612	5.050735	-0.306946
H	-1.246205	5.204800	-1.583691
H	-1.292399	3.533150	-2.131033
H	-2.789375	4.361420	-1.669852

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	1.659192
S2	C18	1.658759
O3	C19	1.316409
O3	C21	1.440895
O4	C20	1.315302
O4	C22	1.442087
O5	C19	1.210728
O6	C20	1.213413
N7	C11	1.415488
N7	C17	1.336568
N7	H27	1.016294
N8	C18	1.336797
N8	C12	1.400676
N8	H28	1.018150
N9	H31	1.011571
N9	C17	1.376884
N9	C19	1.374723
N10	H32	1.012042
N10	C18	1.384698
N10	C20	1.373203
C11	C13	1.383866
C11	C12	1.401850
C12	C14	1.389026
C13	H25	1.082369
C13	C15	1.386893
C14	H26	1.078906
C14	C16	1.387807
C15	H29	1.081758
C15	C16	1.385973
C16	H30	1.082118
C21	C23	1.505888
C21	H33	1.091520
C21	H34	1.091604
C22	H35	1.091615
C22	H36	1.088448
C22	C24	1.509238
C23	H39	1.090195
C23	H38	1.090569
C23	H37	1.089996
C24	H41	1.089237
C24	H42	1.090278
C24	H40	1.090912

Solvation input


CPCM Dielectric	-0.03879136Eh
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	-1860.86458013	Eh
Nuclear Repulsion	2509.55153181	Eh
Electronic Energy	-4370.41611194	Eh
One Electron Energy	-7544.03860238	Eh
Two Electron Energy	3173.62249045	Eh
Potential Energy	-3715.96087383	Eh
Kinetic Energy	1855.09629370	Eh
Virial Ratio	2.00310943
Dispersion correction	-0.023796927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.32230	-5.92749	1.39481
y	24.62905	-21.21236	3.41669
z	-12.24782	10.01941	-2.22841
μ [Debye]			10.95780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86458013	Eh
Final Single Point Energy	-1860.88837705
CPCM Dielectric	-0.03879136	Eh
Nuclear Repulsion	2509.55153181	Eh
Dispersion correction	-0.023796927	Eh

Report data

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