pyridate_CONF21_octanol

Title:	pyridate_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375760
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_CONF21_octanol
Cl	-5.921579	-0.363892	0.927082
S	0.943740	-3.089037	0.428754
O	-1.242827	-1.955417	-0.050617
O	0.147425	-0.660318	1.157240
N	-2.924935	1.138834	-0.896677
N	-4.103623	0.942712	-0.359035
C	4.410657	0.061456	1.551191
C	3.662728	1.272285	1.004840
C	4.584534	-1.067870	0.537796
C	3.616401	2.432050	1.992525
C	3.285339	-1.668749	0.007346
C	2.838517	3.644828	1.489777
C	2.507463	-2.423821	1.073501
C	3.493360	4.357372	0.315196
C	-0.078634	-1.683547	0.585731
C	-2.188832	-0.975618	-0.141174
C	-1.966196	0.229198	-0.827748
C	-0.688472	0.581994	-1.473994
C	-0.018364	-0.312617	-2.306126
C	-0.150274	1.849426	-1.255459
C	-3.414317	-1.200586	0.422688
C	1.181309	0.055319	-2.898581
C	1.049579	2.210329	-1.846279
C	1.720899	1.312775	-2.666497
C	-4.345680	-0.181787	0.265340
H	3.904912	-0.306006	2.450251
H	5.404975	0.377873	1.882505
H	2.636125	0.994989	0.744854
H	4.137723	1.589665	0.070420
H	5.195180	-1.862314	0.978505
H	5.155723	-0.689557	-0.315319
H	4.637203	2.737337	2.249415
H	3.162902	2.081414	2.925345
H	2.658145	-0.886015	-0.424858
H	3.515707	-2.357660	-0.808796
H	1.825296	3.333860	1.214024
H	2.720459	4.356747	2.311511
H	3.063202	-3.298441	1.417196
H	2.286406	-1.821899	1.954558
H	2.905770	5.221239	-0.000647
H	3.605108	3.708039	-0.554494
H	4.489005	4.720535	0.580426
H	-0.436664	-1.288538	-2.518395
H	-0.664434	2.549498	-0.609392
H	-3.636045	-2.111353	0.962408
H	1.692095	-0.644135	-3.547376
H	1.460783	3.194737	-1.664163
H	2.660003	1.594489	-3.125267

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	1.718872
S2	C13	1.817537
S2	C15	1.745077
O3	C16	1.364966
O3	C15	1.354325
O4	C15	1.193618
N5	C17	1.323393
N5	N6	1.310278
N6	C25	1.308791
C7	C8	1.524468
C7	H27	1.094786
C7	H26	1.095041
C7	C9	1.527279
C8	C10	1.524048
C8	H29	1.095213
C8	H28	1.094714
C9	H31	1.094158
C9	C11	1.526545
C9	H30	1.094648
C10	H33	1.094879
C10	H32	1.096006
C10	C12	1.526004
C11	C13	1.520497
C11	H35	1.092591
C11	H34	1.092174
C12	H37	1.093624
C12	C14	1.521900
C12	H36	1.095152
C13	H38	1.091756
C13	H39	1.089696
C14	H42	1.092494
C14	H41	1.091092
C14	H40	1.091460
C16	C21	1.367613
C16	C17	1.404469
C17	C18	1.474679
C18	C20	1.394202
C18	C19	1.393491
C19	H43	1.082800
C19	C22	1.387658
C20	H44	1.082527
C20	C23	1.385268
C21	C25	1.389297
C21	H45	1.081646
C22	C24	1.387882
C22	H46	1.082161
C23	H47	1.082273
C23	C24	1.388896
C24	H48	1.082474

Solvation input


CPCM Dielectric	-0.02471273Eh
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	-1856.33153757	Eh
Nuclear Repulsion	2537.62753103	Eh
Electronic Energy	-4393.95906861	Eh
One Electron Energy	-7587.52632841	Eh
Two Electron Energy	3193.56725981	Eh
Potential Energy	-3706.93810921	Eh
Kinetic Energy	1850.60657164	Eh
Virial Ratio	2.00309356
Dispersion correction	-0.028134817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	66.31200	-64.04981	2.26218
y	20.50223	-22.40036	-1.89813
z	4.39060	-4.22181	0.16879
μ [Debye]			7.51825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33153757	Eh
Final Single Point Energy	-1856.35967239
CPCM Dielectric	-0.02471273	Eh
Nuclear Repulsion	2537.62753103	Eh
Dispersion correction	-0.028134817	Eh

Report data

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