thiophanate_CONF123_octanol

Title:	thiophanate_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396550
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_CONF123_octanol
S	3.394049	-2.100587	0.142508
S	-0.097768	-0.753491	2.388179
O	2.584315	2.523846	-0.470938
O	-3.136709	2.629990	0.954285
O	0.666496	1.422351	-0.857353
O	-3.287204	0.871554	-0.436681
N	1.001204	-1.257934	-0.734390
N	-1.589285	-1.107916	0.219109
N	2.638654	0.327010	-0.426692
N	-1.878497	0.873688	1.371201
C	0.290207	-2.453395	-0.570072
C	-1.015889	-2.366602	-0.073821
C	0.794899	-3.695479	-0.934888
C	-1.793529	-3.507282	0.049282
C	0.015475	-4.833444	-0.791505
C	-1.278202	-4.745461	-0.300407
C	2.260294	-1.001086	-0.366049
C	-1.237979	-0.340796	1.255027
C	1.853492	1.439092	-0.606990
C	-2.816824	1.425125	0.532808
C	1.934030	3.802725	-0.603244
C	-4.083539	3.394927	0.182772
C	2.983985	4.863581	-0.399756
C	-3.429566	4.078422	-0.993739
H	1.790424	-3.772635	-1.344128
H	-2.802896	-3.417933	0.430264
H	0.434996	-0.440178	-0.951503
H	-2.358441	-0.791304	-0.365583
H	0.424137	-5.792767	-1.080632
H	-1.887371	-5.633063	-0.194240
H	3.610336	0.486735	-0.194766
H	-1.575865	1.429448	2.160787
H	1.141965	3.885076	0.143237
H	1.482983	3.881203	-1.593993
H	-4.471382	4.126942	0.888524
H	-4.912315	2.758907	-0.129282
H	3.437375	4.798957	0.589618
H	3.771995	4.801529	-1.150576
H	2.517022	5.844458	-0.488287
H	-4.170897	4.704503	-1.491870
H	-2.610827	4.724035	-0.675558
H	-3.049563	3.368798	-1.728071

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	1.659197
S2	C18	1.659648
O3	C21	1.440801
O3	C19	1.315030
O4	C22	1.441127
O4	C20	1.315929
O5	C19	1.213228
O6	C20	1.211448
N7	C11	1.400587
N7	H27	1.018064
N7	C17	1.336770
N8	C18	1.336045
N8	C12	1.413818
N8	H28	1.016715
N9	C17	1.382271
N9	H31	1.011666
N9	C19	1.373213
N10	C20	1.373842
N10	H32	1.011880
N10	C18	1.377945
C11	C13	1.389452
C11	C12	1.399887
C12	C14	1.386012
C13	C15	1.386732
C13	H25	1.079120
C14	H26	1.082567
C14	C16	1.385977
C15	H29	1.082081
C15	C16	1.386549
C16	H30	1.081756
C21	H34	1.091415
C21	C23	1.506396
C21	H33	1.091505
C22	H35	1.088280
C22	C24	1.509644
C22	H36	1.090307
C23	H39	1.089960
C23	H37	1.090229
C23	H38	1.090202
C24	H41	1.090132
C24	H42	1.089593
C24	H40	1.090726

Solvation input


CPCM Dielectric	-0.03868593Eh
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	-1860.86527702	Eh
Nuclear Repulsion	2472.60108225	Eh
Electronic Energy	-4333.46635927	Eh
One Electron Energy	-7470.53483420	Eh
Two Electron Energy	3137.06847493	Eh
Potential Energy	-3715.96255625	Eh
Kinetic Energy	1855.09727922	Eh
Virial Ratio	2.00310927
Dispersion correction	-0.021873303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.96299	5.80320	-2.15979
y	24.09983	-20.71263	3.38720
z	-7.88603	6.46710	-1.41893
μ [Debye]			10.82913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86527702	Eh
Final Single Point Energy	-1860.88715033
CPCM Dielectric	-0.03868593	Eh
Nuclear Repulsion	2472.60108225	Eh
Dispersion correction	-0.021873303	Eh

Report data

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