pyridate_CONF54_octanol

Title:	pyridate_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375662
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF54_octanol
Cl	-5.100829	-1.962341	-0.028363
S	1.089051	-0.196680	2.868269
O	-0.724114	0.293106	1.208296
O	-0.116144	-1.880327	1.204878
N	-2.950994	0.787292	-1.565615
N	-3.893406	-0.090510	-1.336087
C	4.990378	-1.140630	0.646830
C	4.189804	-1.113066	-0.655821
C	4.154866	-0.963117	1.913148
C	3.329264	0.133747	-0.828309
C	3.068815	-2.018436	2.083572
C	2.573817	0.189633	-2.152210
C	2.068532	-1.699904	3.182027
C	1.498698	-0.878128	-2.292949
C	0.002759	-0.771613	1.629390
C	-1.788637	0.118112	0.379993
C	-1.902394	0.924231	-0.766379
C	-0.910399	1.931364	-1.195105
C	-0.687902	2.098317	-2.564437
C	-0.227446	2.752424	-0.296870
C	-2.778741	-0.791182	0.651141
C	0.200509	3.056543	-3.023308
C	0.659954	3.712711	-0.762004
C	0.878970	3.867381	-2.123181
C	-3.816487	-0.844948	-0.268372
H	5.745134	-0.348086	0.618846
H	5.545035	-2.082986	0.703416
H	3.566537	-2.009213	-0.725278
H	4.890483	-1.179012	-1.494914
H	3.705211	0.033789	1.907981
H	4.815154	-0.984537	2.785299
H	3.966194	1.020725	-0.739458
H	2.600118	0.206490	-0.013365
H	2.530777	-2.179311	1.147920
H	3.527249	-2.980791	2.332165
H	2.108555	1.173999	-2.246910
H	3.281349	0.110063	-2.984133
H	1.380406	-2.525479	3.363721
H	2.571729	-1.490343	4.128827
H	0.931262	-0.749582	-3.216165
H	0.786508	-0.837022	-1.465282
H	1.916766	-1.885893	-2.311347
H	-1.206938	1.468520	-3.274820
H	-0.402399	2.681452	0.767509
H	-2.768971	-1.423680	1.527755
H	0.366837	3.166425	-4.087352
H	1.173896	4.348786	-0.052907
H	1.573083	4.616659	-2.481560

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.719217
S2	C15	1.745107
S2	C13	1.821403
O3	C15	1.356205
O3	C16	1.360117
O4	C15	1.193145
N5	C17	1.325554
N5	N6	1.308190
N6	C25	1.309622
C7	H27	1.094934
C7	C8	1.529241
C7	H26	1.094790
C7	C9	1.527466
C8	H29	1.095161
C8	H28	1.093785
C8	C10	1.524737
C9	H31	1.094114
C9	H30	1.093635
C9	C11	1.523893
C10	H32	1.095584
C10	H33	1.095938
C10	C12	1.525299
C11	H35	1.094572
C11	C13	1.519418
C11	H34	1.091243
C12	H36	1.092892
C12	H37	1.095002
C12	C14	1.521776
C13	H38	1.090002
C13	H39	1.092499
C14	H42	1.091196
C14	H40	1.091254
C14	H41	1.092674
C16	C21	1.371365
C16	C17	1.406036
C17	C18	1.477219
C18	C20	1.395489
C18	C19	1.397300
C19	C22	1.384931
C19	H43	1.081983
C20	C23	1.387797
C20	H44	1.080994
C21	H45	1.081019
C21	C25	1.387556
C22	C24	1.388523
C22	H46	1.082557
C23	H47	1.082380
C23	C24	1.387333
C24	H48	1.082426

Solvation input


CPCM Dielectric	-0.02393821Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33007405	Eh
Nuclear Repulsion	2564.26176154	Eh
Electronic Energy	-4420.59183559	Eh
One Electron Energy	-7640.54466948	Eh
Two Electron Energy	3219.95283390	Eh
Potential Energy	-3706.91436731	Eh
Kinetic Energy	1850.58429327	Eh
Virial Ratio	2.00310485
Dispersion correction	-0.028670013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.97095	-54.58160	2.38935
y	0.37859	-0.32692	0.05167
z	-5.77929	7.72699	1.94770
μ [Debye]			7.83649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33007405	Eh
Final Single Point Energy	-1856.35874406
CPCM Dielectric	-0.02393821	Eh
Nuclear Repulsion	2564.26176154	Eh
Dispersion correction	-0.028670013	Eh

Report data

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