pyridate_CONF142_gas

Title:	pyridate_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375946
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_CONF142_gas
Cl	-5.761192	-1.552488	-1.651302
S	0.890534	-2.603696	1.340606
O	-1.349620	-1.615635	0.797781
O	0.050089	-1.568734	-0.965927
N	-3.113606	1.079638	-0.855114
N	-4.173706	0.460593	-1.306025
C	3.684791	-0.156618	-0.027894
C	4.113586	1.290265	0.176634
C	3.757790	-0.978709	1.253661
C	3.978672	2.129542	-1.087373
C	3.638835	-2.482215	1.034844
C	4.328514	3.603352	-0.905651
C	2.368159	-2.936150	0.329419
C	5.780332	3.855677	-0.521156
C	-0.166417	-1.845436	0.170522
C	-2.298330	-0.923120	0.097951
C	-2.181314	0.451660	-0.153184
C	-1.051452	1.280341	0.306430
C	-0.517794	1.152993	1.587583
C	-0.547166	2.261104	-0.545759
C	-3.408021	-1.584004	-0.352020
C	0.499338	1.996546	2.006929
C	0.475298	3.094144	-0.126748
C	0.997678	2.967284	1.152426
C	-4.331053	-0.814416	-1.051984
H	4.319379	-0.614014	-0.796344
H	2.665128	-0.171691	-0.425148
H	5.147281	1.307649	0.535840
H	3.506064	1.734712	0.971635
H	2.983352	-0.638999	1.947705
H	4.712939	-0.789499	1.752632
H	2.949368	2.051120	-1.449730
H	4.609766	1.704572	-1.875884
H	4.478207	-2.825012	0.421424
H	3.736395	-3.004429	1.990432
H	4.108426	4.134972	-1.835228
H	3.670761	4.041543	-0.147741
H	2.237605	-2.438406	-0.630402
H	2.395888	-4.009380	0.142894
H	5.996756	4.923124	-0.472496
H	6.462595	3.415568	-1.250742
H	6.024882	3.431885	0.453165
H	-0.914010	0.423778	2.281138
H	-0.966718	2.368908	-1.536437
H	-3.549378	-2.642863	-0.187046
H	0.893874	1.901331	3.009745
H	0.861862	3.850337	-0.797278
H	1.788542	3.627479	1.483531

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	1.717332
S2	C13	1.821099
S2	C15	1.749629
O3	C16	1.367256
O3	C15	1.358761
O4	C15	1.189519
N5	N6	1.307803
N5	C17	1.325228
N6	C25	1.309558
C7	C8	1.522881
C7	H26	1.096553
C7	H27	1.094418
C7	C9	1.524318
C8	H28	1.094466
C8	H29	1.094825
C8	C10	1.523254
C9	H31	1.094112
C9	H30	1.094008
C9	C11	1.523995
C10	C12	1.525624
C10	H32	1.094038
C10	H33	1.095732
C11	C13	1.522596
C11	H34	1.094687
C11	H35	1.093332
C12	C14	1.522918
C12	H37	1.095024
C12	H36	1.093239
C13	H39	1.089671
C13	H38	1.089059
C14	H40	1.090252
C14	H42	1.090278
C14	H41	1.091547
C16	C17	1.402420
C16	C21	1.367719
C17	C18	1.474634
C18	C19	1.393686
C18	C20	1.393710
C19	C22	1.386359
C19	H43	1.081555
C20	C23	1.383820
C20	H44	1.081244
C21	H45	1.080917
C21	C25	1.390756
C22	H46	1.081834
C22	C24	1.385947
C23	H47	1.082067
C23	C24	1.387538
C24	H48	1.082106

Total SCF energy

	Value	Units
Total Energy	-1856.30776785	Eh
Nuclear Repulsion	2511.96858042	Eh
Electronic Energy	-4368.27634827	Eh
One Electron Energy	-7535.74385716	Eh
Two Electron Energy	3167.46750889	Eh
Potential Energy	-3706.95858147	Eh
Kinetic Energy	1850.65081362	Eh
Virial Ratio	2.00305674
Dispersion correction	-0.027076788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.56769	-69.91973	1.64796
y	22.42015	-23.31596	-0.89582
z	5.78037	-4.87842	0.90195
μ [Debye]			5.29023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30776785	Eh
Final Single Point Energy	-1856.33484464
Nuclear Repulsion	2511.96858042	Eh
Dispersion correction	-0.027076788	Eh

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