pyridate_CONF55_octanol

Title:	pyridate_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375661
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_CONF55_octanol
Cl	-5.371518	-1.077995	-1.568077
S	0.962715	-2.543727	1.849839
O	-1.153098	-1.388607	1.179189
O	0.397960	-1.318360	-0.446669
N	-2.716758	1.431609	-0.462136
N	-3.761536	0.863207	-1.010573
C	3.803472	-0.274206	-0.487722
C	3.704443	1.191471	-0.891362
C	3.539741	-0.476322	1.000570
C	3.996230	1.469197	-2.363383
C	3.661778	-1.920358	1.470272
C	3.035430	0.814781	-3.353919
C	2.552052	-2.856810	1.016410
C	1.581245	1.219896	-3.158156
C	0.067134	-1.648174	0.652025
C	-2.020866	-0.636996	0.437627
C	-1.846522	0.745300	0.263304
C	-0.720485	1.514499	0.824712
C	-0.151800	2.533830	0.059527
C	-0.241789	1.286297	2.115377
C	-3.108195	-1.247918	-0.121201
C	0.885470	3.297603	0.568383
C	0.796722	2.055304	2.619967
C	1.365035	3.059168	1.849550
C	-3.963602	-0.418113	-0.836185
H	4.803652	-0.651263	-0.730363
H	3.103852	-0.871864	-1.078386
H	4.405706	1.772256	-0.282888
H	2.710731	1.568918	-0.632881
H	2.552040	-0.078890	1.260143
H	4.254029	0.127729	1.567873
H	5.017832	1.149168	-2.593647
H	3.978391	2.552415	-2.523545
H	4.604118	-2.342364	1.106057
H	3.723287	-1.952001	2.560938
H	3.348383	1.084123	-4.366708
H	3.120257	-0.274238	-3.298966
H	2.390260	-2.837971	-0.061247
H	2.796165	-3.886417	1.280487
H	1.183609	0.872646	-2.203513
H	0.946145	0.800851	-3.940539
H	1.464390	2.305747	-3.188584
H	-0.517818	2.723238	-0.940934
H	-0.692910	0.536190	2.750788
H	-3.283255	-2.310175	-0.016864
H	1.323188	4.078202	-0.040214
H	1.156135	1.871020	3.623872
H	2.178017	3.653987	2.245340

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	1.718528
S2	C15	1.743227
S2	C13	1.821707
O3	C16	1.366695
O3	C15	1.354342
O4	C15	1.193881
N5	N6	1.309742
N5	C17	1.324611
N6	C25	1.308825
C7	C9	1.524932
C7	H26	1.096087
C7	H27	1.093411
C7	C8	1.523464
C8	C10	1.526145
C8	H28	1.095135
C8	H29	1.093957
C9	H30	1.095848
C9	C11	1.523402
C9	H31	1.094037
C10	H33	1.095140
C10	H32	1.095039
C10	C12	1.527272
C11	H35	1.092857
C11	H34	1.094873
C11	C13	1.521323
C12	H36	1.093721
C12	C14	1.522201
C12	H37	1.093699
C13	H39	1.090605
C13	H38	1.089897
C14	H42	1.092544
C14	H40	1.090890
C14	H41	1.091363
C16	C17	1.404111
C16	C21	1.366674
C17	C18	1.474722
C18	C20	1.395365
C18	C19	1.395689
C19	C22	1.384996
C19	H43	1.082020
C20	C23	1.387259
C20	H44	1.081627
C21	H45	1.081629
C21	C25	1.389784
C22	C24	1.388605
C22	H46	1.082276
C23	C24	1.387179
C23	H47	1.082111
C24	H48	1.082312

Solvation input


CPCM Dielectric	-0.02397935Eh
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	-1856.33095368	Eh
Nuclear Repulsion	2578.52996048	Eh
Electronic Energy	-4434.86091416	Eh
One Electron Energy	-7669.70003088	Eh
Two Electron Energy	3234.83911672	Eh
Potential Energy	-3706.93224089	Eh
Kinetic Energy	1850.60128721	Eh
Virial Ratio	2.00309611
Dispersion correction	-0.029206287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	58.54037	-56.46148	2.07888
y	11.00573	-12.61678	-1.61105
z	-7.14195	8.61485	1.47290
μ [Debye]			7.66201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33095368	Eh
Final Single Point Energy	-1856.36015997
CPCM Dielectric	-0.02397935	Eh
Nuclear Repulsion	2578.52996048	Eh
Dispersion correction	-0.029206287	Eh

Report data

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