eptc_CONF1_gas

Title:	eptc_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368209
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF1_gas
S	-1.305501	1.230526	-0.179104
O	-1.149846	-1.056928	1.121973
N	0.806398	-0.331226	0.227418
C	1.554715	0.685478	-0.484222
C	1.560052	-1.455862	0.759240
C	2.073199	1.804981	0.412094
C	1.874858	-2.520883	-0.286424
C	-0.518606	-0.240864	0.491692
C	2.863293	2.837451	-0.377479
C	0.639200	-3.145263	-0.916028
C	-3.026662	0.877128	0.262575
C	-3.699117	-0.111908	-0.670067
H	0.947692	1.097915	-1.293863
H	2.395150	0.191109	-0.978337
H	0.994563	-1.895080	1.579098
H	2.490558	-1.070692	1.186330
H	1.229454	2.284333	0.912541
H	2.699940	1.377965	1.199917
H	2.514645	-2.099630	-1.068005
H	2.474803	-3.293476	0.202239
H	3.235699	3.629912	0.270615
H	3.724934	2.389285	-0.875484
H	2.245286	3.305230	-1.145264
H	0.059807	-2.409990	-1.474193
H	0.917053	-3.937238	-1.611538
H	-0.018720	-3.575495	-0.161261
H	-3.054069	0.535154	1.295774
H	-3.519376	1.849722	0.223858
H	-3.216865	-1.085533	-0.619163
H	-4.744986	-0.242582	-0.387109
H	-3.670754	0.234700	-1.702357

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	C11	1.811730
S1	C8	1.798377
O2	C8	1.208999
N3	C8	1.354120
N3	C4	1.449171
N3	C5	1.454522
C4	H13	1.092749
C4	C6	1.524957
C4	H14	1.093106
C5	H16	1.093894
C5	H15	1.088512
C5	C7	1.525381
C6	H18	1.093532
C6	H17	1.091848
C6	C9	1.521075
C7	H20	1.093447
C7	H19	1.094372
C7	C10	1.520889
C9	H21	1.089361
C9	H22	1.091461
C9	H23	1.090983
C10	H25	1.090028
C10	H24	1.089895
C10	H26	1.089785
C11	H28	1.090965
C11	H27	1.088668
C11	C12	1.516644
C12	H30	1.091322
C12	H31	1.089295
C12	H29	1.087706

Total SCF energy

	Value	Units
Total Energy	-882.66215353	Eh
Nuclear Repulsion	876.28932702	Eh
Electronic Energy	-1758.95148055	Eh
One Electron Energy	-2946.38350887	Eh
Two Electron Energy	1187.43202832	Eh
Potential Energy	-1762.33914921	Eh
Kinetic Energy	879.67699567	Eh
Virial Ratio	2.00339347
Dispersion correction	-0.012496313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.37618	-6.66341	0.71276
y	-2.59160	2.89271	0.30111
z	-4.26120	3.91764	-0.34357
μ [Debye]			2.15189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66215353	Eh
Final Single Point Energy	-882.67464985
Nuclear Repulsion	876.28932702	Eh
Dispersion correction	-0.012496313	Eh

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