thiophanate_CONF55_octanol

Title:	thiophanate_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396500
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_CONF55_octanol
S	0.056129	-0.501609	-2.558333
S	0.103152	-0.322958	2.433454
O	3.428689	2.289608	-0.649432
O	-3.171337	2.551961	0.491809
O	3.407618	0.314414	0.420693
O	-3.218761	0.568035	-0.563604
N	1.415873	-1.274902	-0.405192
N	-1.338047	-1.121847	0.342912
N	1.962331	0.777406	-1.296126
N	-1.750338	1.000189	1.141776
C	0.650105	-2.438115	-0.197706
C	-0.679217	-2.361614	0.221876
C	1.257284	-3.677310	-0.332757
C	-1.393911	-3.527005	0.453420
C	0.542926	-4.839752	-0.082690
C	-0.786689	-4.764870	0.300936
C	1.187992	-0.364105	-1.347797
C	-1.039869	-0.179695	1.233358
C	2.980092	1.072460	-0.422192
C	-2.767301	1.316866	0.274846
C	4.507525	2.777188	0.172392
C	-4.291169	3.043411	-0.270687
C	4.032134	3.245130	1.526931
C	-5.609817	2.568534	0.290819
H	2.292369	-3.725806	-0.645849
H	-2.427818	-3.458423	0.766726
H	2.156674	-1.085081	0.265632
H	-2.069807	-0.918967	-0.333798
H	1.025345	-5.801364	-0.197285
H	-1.351836	-5.667414	0.492036
H	1.739321	1.466613	-2.002270
H	-1.488464	1.698056	1.825680
H	4.918616	3.607376	-0.398984
H	5.283092	2.014895	0.258593
H	-4.177294	2.770882	-1.320484
H	-4.207382	4.126069	-0.196536
H	3.264048	4.013732	1.436584
H	3.642378	2.432258	2.138526
H	4.877127	3.682828	2.060063
H	-6.419697	3.036698	-0.270176
H	-5.732846	1.489117	0.208119
H	-5.722795	2.854159	1.336875

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	1.662955
S2	C18	1.663506
O3	C19	1.316938
O3	C21	1.441186
O4	C20	1.317489
O4	C22	1.441162
O5	C19	1.211556
O6	C20	1.211430
N7	C11	1.408018
N7	C17	1.330408
N7	H27	1.017262
N8	C18	1.330208
N8	H28	1.017138
N8	C12	1.409159
N9	C19	1.373556
N9	C17	1.380333
N9	H31	1.011622
N10	C20	1.373341
N10	H32	1.011593
N10	C18	1.380319
C11	C13	1.386546
C11	C12	1.396065
C12	C14	1.386556
C13	H25	1.082488
C13	C15	1.387124
C14	H26	1.082510
C14	C16	1.387184
C15	H29	1.081923
C15	C16	1.385876
C16	H30	1.081895
C21	H34	1.090883
C21	H33	1.088429
C21	C23	1.509882
C22	H36	1.088424
C22	H35	1.090556
C22	C24	1.509844
C23	H39	1.090790
C23	H37	1.090352
C23	H38	1.089366
C24	H42	1.090220
C24	H40	1.090779
C24	H41	1.089549

Solvation input


CPCM Dielectric	-0.03724166Eh
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	-1860.86488952	Eh
Nuclear Repulsion	2471.44946797	Eh
Electronic Energy	-4332.31435749	Eh
One Electron Energy	-7468.75071076	Eh
Two Electron Energy	3136.43635328	Eh
Potential Energy	-3715.97993239	Eh
Kinetic Energy	1855.11504288	Eh
Virial Ratio	2.00309946
Dispersion correction	-0.021970522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89227	3.74636	-0.14591
y	13.16810	-11.31792	1.85018
z	4.37904	-4.19898	0.18006
μ [Debye]			4.73954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86488952	Eh
Final Single Point Energy	-1860.88686004
CPCM Dielectric	-0.03724166	Eh
Nuclear Repulsion	2471.44946797	Eh
Dispersion correction	-0.021970522	Eh

Report data

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