pyridate_CONF466_octanol

Title:	pyridate_CONF466_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375675
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_CONF466_octanol
Cl	-5.852985	-0.797899	0.818224
S	-0.099917	-1.529371	1.284183
O	-1.371070	-2.406524	-0.840934
O	0.562885	-3.373429	-0.492482
N	-2.871011	0.881370	-0.871055
N	-4.028362	0.640785	-0.307996
C	3.974175	0.637187	0.285164
C	4.154209	2.150744	0.347843
C	2.826739	0.104501	1.135532
C	4.637695	2.669110	1.697019
C	2.697351	-1.407831	1.031432
C	4.841508	4.178647	1.717353
C	1.564383	-1.998231	1.852555
C	5.337834	4.689220	3.061196
C	-0.226364	-2.554871	-0.132379
C	-2.242016	-1.381147	-0.624917
C	-1.968141	-0.070331	-1.054339
C	-0.693798	0.355401	-1.663856
C	-0.173477	1.601675	-1.310562
C	-0.005854	-0.428867	-2.590061
C	-3.445819	-1.652213	-0.033108
C	1.017472	2.047314	-1.858912
C	1.189470	0.020629	-3.132709
C	1.707346	1.254392	-2.766440
C	-4.311787	-0.572974	0.092361
H	4.908683	0.150083	0.586009
H	3.803018	0.341024	-0.754687
H	3.209404	2.640416	0.087483
H	4.871124	2.453526	-0.422276
H	1.894370	0.582111	0.816032
H	2.969264	0.378875	2.185122
H	5.579720	2.172788	1.956846
H	3.926297	2.396915	2.483147
H	2.598745	-1.705673	-0.015085
H	3.619506	-1.874921	1.392031
H	5.552392	4.460832	0.934235
H	3.899570	4.674867	1.462845
H	1.611808	-3.085902	1.894014
H	1.599279	-1.637385	2.882656
H	6.295730	4.237861	3.328116
H	4.631867	4.455411	3.860927
H	5.477030	5.771556	3.054321
H	-0.696242	2.220216	-0.593045
H	-0.403947	-1.378165	-2.921541
H	-3.700002	-2.645440	0.311995
H	1.410578	3.013717	-1.571537
H	1.711275	-0.595870	-3.852807
H	2.641164	1.600224	-3.190710

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	1.718360
S2	C13	1.820102
S2	C15	1.753364
O3	C16	1.362574
O3	C15	1.354404
O4	C15	1.192739
N5	C17	1.324576
N5	N6	1.309343
N6	C25	1.309132
C7	H26	1.095939
C7	H27	1.094668
C7	C8	1.525515
C7	C9	1.524300
C8	C10	1.524053
C8	H28	1.095547
C8	H29	1.094864
C9	H31	1.094182
C9	H30	1.095218
C9	C11	1.521422
C10	H32	1.096019
C10	C12	1.523370
C10	H33	1.094612
C11	H35	1.094794
C11	H34	1.092534
C11	C13	1.518694
C12	C14	1.520835
C12	H36	1.094650
C12	H37	1.094649
C13	H39	1.092033
C13	H38	1.089494
C14	H42	1.091272
C14	H40	1.092033
C14	H41	1.092074
C16	C21	1.368523
C16	C17	1.406289
C17	C18	1.475367
C18	C20	1.395062
C18	C19	1.395976
C19	H43	1.081992
C19	C22	1.384789
C20	C23	1.387556
C20	H44	1.081445
C21	C25	1.389388
C21	H45	1.081760
C22	H46	1.082151
C22	C24	1.388617
C23	H47	1.082078
C23	C24	1.387271
C24	H48	1.082414

Solvation input


CPCM Dielectric	-0.02486250Eh
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	-1856.32871542	Eh
Nuclear Repulsion	2504.91260189	Eh
Electronic Energy	-4361.24131731	Eh
One Electron Energy	-7521.49897982	Eh
Two Electron Energy	3160.25766251	Eh
Potential Energy	-3706.93223592	Eh
Kinetic Energy	1850.60352050	Eh
Virial Ratio	2.00309369
Dispersion correction	-0.026484822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.13359	-69.50003	1.63357
y	28.09851	-28.68903	-0.59052
z	11.94830	-11.12721	0.82109
μ [Debye]			4.88359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32871542	Eh
Final Single Point Energy	-1856.35520024
CPCM Dielectric	-0.0248625	Eh
Nuclear Repulsion	2504.91260189	Eh
Dispersion correction	-0.026484822	Eh

Report data

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