pyridate_CONF247_water

Title:	pyridate_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375548
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_CONF247_water
Cl	-5.986402	-0.766593	0.643665
S	1.006676	-3.074922	0.203344
O	-1.188942	-1.994225	-0.287526
O	-0.088044	-0.944028	1.372070
N	-2.982754	1.110060	-0.783468
N	-4.175451	0.790906	-0.340809
C	3.245951	0.280274	1.775703
C	3.242929	1.780543	1.492780
C	3.351175	-0.589823	0.527636
C	4.539307	2.281606	0.860308
C	3.535067	-2.071777	0.830892
C	4.705790	3.797541	0.886366
C	2.329207	-2.785229	1.420886
C	3.663859	4.548638	0.071512
C	-0.139987	-1.814037	0.553329
C	-2.184756	-1.056809	-0.289084
C	-1.984768	0.239398	-0.789029
C	-0.697416	0.726600	-1.316936
C	0.086876	-0.047136	-2.173045
C	-0.276347	2.013841	-0.984404
C	-3.420923	-1.411196	0.171851
C	1.275820	0.460065	-2.677302
C	0.909356	2.516402	-1.494295
C	1.692851	1.738930	-2.336681
C	-4.392860	-0.421136	0.104464
H	2.341905	0.024037	2.333900
H	4.085817	0.048764	2.440270
H	3.080250	2.312013	2.436369
H	2.388708	2.028325	0.855223
H	4.210310	-0.270469	-0.067049
H	2.476408	-0.434206	-0.113556
H	4.610259	1.935241	-0.175870
H	5.384433	1.828543	1.389433
H	3.848397	-2.600824	-0.072037
H	4.355016	-2.189191	1.546305
H	4.678511	4.145568	1.923726
H	5.700900	4.048728	0.509441
H	2.608462	-3.785447	1.752972
H	1.906206	-2.272680	2.284412
H	3.862230	5.621423	0.069644
H	2.656659	4.406739	0.465682
H	3.661822	4.213905	-0.968398
H	-0.235895	-1.032697	-2.480624
H	-0.874811	2.622099	-0.319334
H	-3.623769	-2.397252	0.566849
H	1.873484	-0.147426	-3.343811
H	1.223265	3.516803	-1.229031
H	2.621641	2.131540	-2.729756

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	1.717398
S2	C15	1.739873
S2	C13	1.820829
O3	C15	1.356396
O3	C16	1.367624
O4	C15	1.195805
N5	C17	1.324409
N5	N6	1.311614
N6	C25	1.309420
C7	H26	1.092950
C7	H27	1.095729
C7	C8	1.526716
C7	C9	1.525061
C8	C10	1.526984
C8	H28	1.095119
C8	H29	1.094335
C9	C11	1.523801
C9	H31	1.095701
C9	H30	1.092589
C10	H32	1.094837
C10	C12	1.525272
C10	H33	1.095207
C11	H34	1.092404
C11	H35	1.094494
C11	C13	1.520265
C12	H37	1.093349
C12	H36	1.094524
C12	C14	1.521103
C13	H39	1.089639
C13	H38	1.090275
C14	H42	1.092457
C14	H40	1.090973
C14	H41	1.090852
C16	C21	1.366075
C16	C17	1.403600
C17	C18	1.474221
C18	C19	1.395243
C18	C20	1.394585
C19	C22	1.387485
C19	H43	1.081719
C20	H44	1.081876
C20	C23	1.385081
C21	C25	1.389036
C21	H45	1.081423
C22	H46	1.081888
C22	C24	1.387600
C23	H47	1.081529
C23	C24	1.388503
C24	H48	1.082267

Solvation input


CPCM Dielectric	-0.02907786Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32021898	Eh
Nuclear Repulsion	2535.09543625	Eh
Electronic Energy	-4391.41565523	Eh
One Electron Energy	-7582.68094866	Eh
Two Electron Energy	3191.26529343	Eh
Potential Energy	-3706.93215436	Eh
Kinetic Energy	1850.61193538	Eh
Virial Ratio	2.00308454
Dispersion correction	-0.028421336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	67.08051	-64.62569	2.45481
y	23.36175	-25.41540	-2.05365
z	5.90262	-5.78433	0.11829
μ [Debye]			8.14073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32021898	Eh
Final Single Point Energy	-1856.34864031
CPCM Dielectric	-0.02907786	Eh
Nuclear Repulsion	2535.09543625	Eh
Dispersion correction	-0.028421336	Eh

Report data

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