pyridate_CONF166_gas

Title:	pyridate_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375937
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_CONF166_gas
Cl	-6.417144	-1.649391	-0.126436
S	0.893915	-2.366190	1.024150
O	-1.389218	-1.993613	0.035657
O	-0.859159	-0.455727	1.596244
N	-3.551673	0.586325	-1.295045
N	-4.735465	0.101524	-1.020340
C	4.239015	0.793678	-0.006536
C	5.220916	1.401307	0.989550
C	3.503091	-0.438922	0.511089
C	5.973983	2.598438	0.420094
C	2.485727	-0.129353	1.600860
C	7.046914	3.164576	1.345963
C	1.841879	-1.364894	2.208404
C	6.505385	3.729678	2.651997
C	-0.574057	-1.419952	0.961326
C	-2.509351	-1.298915	-0.320945
C	-2.440958	-0.067170	-0.989869
C	-1.173292	0.589612	-1.359825
C	-1.045510	1.963387	-1.167443
C	-0.113951	-0.119774	-1.922364
C	-3.738416	-1.828647	-0.039877
C	0.127194	2.612315	-1.512094
C	1.056382	0.535410	-2.273182
C	1.182066	1.900258	-2.065176
C	-4.831984	-1.066022	-0.434693
H	4.784571	0.522075	-0.915526
H	3.506224	1.548923	-0.309099
H	5.941247	0.634449	1.297015
H	4.691101	1.699543	1.898301
H	4.234552	-1.165506	0.883382
H	2.989346	-0.924170	-0.322698
H	5.258434	3.389160	0.169031
H	6.441469	2.305818	-0.525479
H	2.964663	0.408725	2.424263
H	1.713142	0.537511	1.210935
H	7.784912	2.386126	1.562729
H	7.589333	3.950940	0.814689
H	2.600896	-2.048795	2.593820
H	1.183910	-1.108928	3.038035
H	7.298894	4.187931	3.242388
H	6.046270	2.959923	3.273026
H	5.749973	4.495888	2.467369
H	-1.870551	2.517724	-0.741787
H	-0.201968	-1.180089	-2.118129
H	-3.850058	-2.773291	0.473507
H	0.216494	3.678374	-1.351425
H	1.869147	-0.022781	-2.718591
H	2.096761	2.408587	-2.340658

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	1.716996
S2	C13	1.817605
S2	C15	1.747643
O3	C16	1.365455
O3	C15	1.360308
O4	C15	1.189174
N5	N6	1.308380
N5	C17	1.324340
N6	C25	1.309756
C7	H27	1.094953
C7	H26	1.094378
C7	C9	1.526048
C7	C8	1.524969
C8	H29	1.093379
C8	H28	1.096122
C8	C10	1.524635
C9	H30	1.096158
C9	H31	1.092978
C9	C11	1.522650
C10	C12	1.526082
C10	H33	1.094659
C10	H32	1.095575
C11	H34	1.094029
C11	C13	1.519938
C11	H35	1.092537
C12	C14	1.522603
C12	H36	1.094355
C12	H37	1.093087
C13	H39	1.089371
C13	H38	1.091958
C14	H40	1.090052
C14	H42	1.091702
C14	H41	1.090407
C16	C21	1.367558
C16	C17	1.403329
C17	C18	1.474858
C18	C20	1.393514
C18	C19	1.393053
C19	H43	1.081279
C19	C22	1.383881
C20	C23	1.386369
C20	H44	1.081822
C21	H45	1.080916
C21	C25	1.390456
C22	H46	1.081791
C22	C24	1.387689
C23	H47	1.081921
C23	C24	1.386316
C24	H48	1.082107

Total SCF energy

	Value	Units
Total Energy	-1856.30873324	Eh
Nuclear Repulsion	2453.27400521	Eh
Electronic Energy	-4309.58273845	Eh
One Electron Energy	-7418.28984352	Eh
Two Electron Energy	3108.70710508	Eh
Potential Energy	-3706.96706063	Eh
Kinetic Energy	1850.65832740	Eh
Virial Ratio	2.00305319
Dispersion correction	-0.025576011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.54932	-80.59839	1.95092
y	28.71287	-29.36550	-0.65263
z	12.25951	-11.74760	0.51190
μ [Debye]			5.38841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30873324	Eh
Final Single Point Energy	-1856.33430925
Nuclear Repulsion	2453.27400521	Eh
Dispersion correction	-0.025576011	Eh

Report data

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