pyridate_CONF179_gas

Title:	pyridate_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375931
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_CONF179_gas
Cl	-6.380076	-1.158860	0.201663
S	0.856652	-2.688479	0.697271
O	-1.416582	-2.016622	-0.128510
O	-0.661431	-0.652877	1.497349
N	-3.415573	0.810014	-1.181025
N	-4.612197	0.440761	-0.802257
C	3.677880	1.099427	0.357782
C	4.591957	1.633116	1.454800
C	2.552065	0.196661	0.851592
C	5.625941	2.625189	0.939176
C	3.043565	-1.107140	1.463971
C	6.541416	3.163926	2.031358
C	1.941010	-2.012486	1.991896
C	7.581060	4.143485	1.506595
C	-0.502288	-1.591450	0.784766
C	-2.490360	-1.202305	-0.354016
C	-2.356967	0.034564	-1.001441
C	-1.069672	0.557344	-1.496360
C	-0.181368	-0.246610	-2.207957
C	-0.757260	1.898946	-1.289180
C	-3.735661	-1.610516	0.037110
C	1.000877	0.285097	-2.699715
C	0.429127	2.423136	-1.772835
C	1.310545	1.618460	-2.480992
C	-4.776230	-0.728888	-0.236020
H	4.276258	0.565097	-0.389052
H	3.228999	1.945513	-0.170588
H	5.112345	0.807285	1.950290
H	3.982379	2.112659	2.228954
H	1.891269	-0.022189	0.009131
H	1.942706	0.738089	1.581199
H	5.114907	3.461166	0.448930
H	6.231936	2.147364	0.161330
H	3.648516	-1.654403	0.734295
H	3.705293	-0.900165	2.310562
H	5.935842	3.649389	2.802822
H	7.043848	2.327664	2.527256
H	2.365583	-2.888637	2.483626
H	1.315673	-1.499993	2.723349
H	8.225858	3.674529	0.761329
H	8.220951	4.516918	2.306318
H	7.109056	5.006160	1.033208
H	-0.417202	-1.282798	-2.410578
H	-1.450406	2.527159	-0.746618
H	-3.897365	-2.553706	0.539787
H	1.678177	-0.345729	-3.259633
H	0.663882	3.465210	-1.601054
H	2.235664	2.030191	-2.862319

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	1.717197
S2	C13	1.819025
S2	C15	1.748670
O3	C16	1.366369
O3	C15	1.360433
O4	C15	1.189126
N5	C17	1.324470
N5	N6	1.308328
N6	C25	1.309813
C7	C8	1.524405
C7	H26	1.096050
C7	H27	1.093860
C7	C9	1.525219
C8	H28	1.094674
C8	C10	1.522892
C8	H29	1.095838
C9	C11	1.521998
C9	H31	1.093979
C9	H30	1.092834
C10	H33	1.095715
C10	H32	1.095607
C10	C12	1.523546
C11	C13	1.521178
C11	H35	1.094276
C11	H34	1.094481
C12	C14	1.521766
C12	H37	1.094389
C12	H36	1.094327
C13	H38	1.090734
C13	H39	1.090284
C14	H41	1.090170
C14	H42	1.091371
C14	H40	1.091378
C16	C21	1.367622
C16	C17	1.402426
C17	C18	1.474914
C18	C19	1.393484
C18	C20	1.392990
C19	C22	1.386449
C19	H43	1.081831
C20	H44	1.081423
C20	C23	1.384273
C21	C25	1.390918
C21	H45	1.080944
C22	C24	1.386215
C22	H46	1.081751
C23	H47	1.081914
C23	C24	1.387763
C24	H48	1.082025

Total SCF energy

	Value	Units
Total Energy	-1856.30979130	Eh
Nuclear Repulsion	2453.49724722	Eh
Electronic Energy	-4309.80703852	Eh
One Electron Energy	-7418.86769170	Eh
Two Electron Energy	3109.06065318	Eh
Potential Energy	-3706.95773439	Eh
Kinetic Energy	1850.64794309	Eh
Virial Ratio	2.00305939
Dispersion correction	-0.025518759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.59643	-79.78154	1.81489
y	27.17998	-28.10005	-0.92007
z	11.45621	-11.05331	0.40290
μ [Debye]			5.27242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3097913	Eh
Final Single Point Energy	-1856.33531006
Nuclear Repulsion	2453.49724722	Eh
Dispersion correction	-0.025518759	Eh

Report data

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