pyridate_CONF1207_octanol

Title:	pyridate_CONF1207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375812
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_CONF1207_octanol
Cl	-6.196067	-1.815775	0.746067
S	0.126576	2.137729	0.242137
O	-2.031309	0.902700	-0.080564
O	-0.286408	-0.486950	0.232670
N	-3.509587	-1.807715	-1.965670
N	-4.558567	-2.089609	-1.230964
C	4.650405	1.638992	1.772690
C	6.071305	1.124979	1.992482
C	3.565931	0.604808	2.057595
C	6.401613	0.788634	3.441309
C	2.140371	1.130886	1.905083
C	7.845512	0.345480	3.640403
C	1.830806	1.558256	0.480507
C	8.164244	0.016644	5.090475
C	-0.723234	0.619696	0.138915
C	-2.868016	-0.107675	-0.452838
C	-2.670800	-0.840888	-1.635111
C	-1.532062	-0.611904	-2.543794
C	-0.774551	-1.700125	-2.973208
C	-1.198842	0.669889	-2.977358
C	-3.960024	-0.381756	0.322703
C	0.315027	-1.505244	-3.806218
C	-0.110380	0.858960	-3.816437
C	0.652645	-0.225195	-4.225886
C	-4.786105	-1.397676	-0.143693
H	4.566905	1.983739	0.737978
H	4.483062	2.522099	2.399628
H	6.776387	1.883692	1.637829
H	6.239016	0.243048	1.364047
H	3.671415	0.228335	3.077906
H	3.705336	-0.260163	1.400229
H	5.738086	-0.001088	3.807155
H	6.202996	1.665326	4.068513
H	1.441310	0.351467	2.214011
H	1.984098	1.977009	2.579649
H	8.045707	-0.530219	3.014890
H	8.520754	1.130782	3.286083
H	2.433075	2.416926	0.180016
H	2.028728	0.763577	-0.240459
H	7.531693	-0.792038	5.462780
H	8.004117	0.881221	5.738125
H	9.201995	-0.297446	5.213956
H	-1.027262	-2.697969	-2.638492
H	-1.796219	1.523271	-2.682530
H	-4.160512	0.153512	1.241055
H	0.904479	-2.355006	-4.125013
H	0.138965	1.857512	-4.150706
H	1.506565	-0.074045	-4.873506

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	1.718858
S2	C13	1.815767
S2	C15	1.742773
O3	C16	1.363644
O3	C15	1.356216
O4	C15	1.193429
N5	C17	1.321963
N5	N6	1.311341
N6	C25	1.308703
C7	C8	1.526917
C7	H26	1.093824
C7	H27	1.095871
C7	C9	1.525382
C8	C10	1.523591
C8	H28	1.094790
C8	H29	1.095837
C9	H30	1.092654
C9	H31	1.095326
C9	C11	1.527167
C10	H33	1.096094
C10	C12	1.523440
C10	H32	1.094428
C11	C13	1.519175
C11	H35	1.093336
C11	H34	1.091612
C12	C14	1.520668
C12	H36	1.094620
C12	H37	1.094620
C13	H38	1.091026
C13	H39	1.091091
C14	H42	1.091250
C14	H40	1.092107
C14	H41	1.092055
C16	C17	1.405085
C16	C21	1.367138
C17	C18	1.474742
C18	C19	1.393716
C18	C20	1.393559
C19	C22	1.385303
C19	H43	1.082400
C20	C23	1.387282
C20	H44	1.082610
C21	C25	1.389974
C21	H45	1.081701
C22	C24	1.388752
C22	H46	1.082210
C23	C24	1.387533
C23	H47	1.082134
C24	H48	1.082330

Solvation input


CPCM Dielectric	-0.02526431Eh
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	-1856.33261084	Eh
Nuclear Repulsion	2359.93097444	Eh
Electronic Energy	-4216.26358527	Eh
One Electron Energy	-7231.92033701	Eh
Two Electron Energy	3015.65675174	Eh
Potential Energy	-3706.94882836	Eh
Kinetic Energy	1850.61621752	Eh
Virial Ratio	2.00308891
Dispersion correction	-0.022400928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	89.18032	-87.08463	2.09570
y	14.15794	-12.05816	2.09979
z	25.91390	-25.12024	0.79366
μ [Debye]			7.80582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33261084	Eh
Final Single Point Energy	-1856.35501176
CPCM Dielectric	-0.02526431	Eh
Nuclear Repulsion	2359.93097444	Eh
Dispersion correction	-0.022400928	Eh

Report data

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