pyridate_CONF80_water

Title:	pyridate_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292309
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF80_water
Cl	-6.033227	-0.661492	0.719091
S	0.897915	-3.159879	0.235592
O	-1.273497	-1.998903	-0.219471
O	0.052722	-0.819589	1.171679
N	-3.009010	1.137029	-0.762849
N	-4.204495	0.846712	-0.307676
C	4.101996	0.110185	1.722938
C	4.221498	1.287364	0.761783
C	4.474638	-1.216887	1.061165
C	3.676030	2.594771	1.317666
C	3.329338	-1.804353	0.234569
C	3.991860	3.794051	0.432797
C	2.391365	-2.616788	1.113395
C	3.349211	5.081657	0.923697
C	-0.140187	-1.784176	0.492372
C	-2.243006	-1.034820	-0.234600
C	-2.027089	0.249211	-0.759451
C	-0.730743	0.703984	-1.292459
C	0.006027	-0.073598	-2.183912
C	-0.234960	1.943273	-0.891151
C	-3.483323	-1.358375	0.240660
C	1.229639	0.380923	-2.654583
C	0.986763	2.393095	-1.364459
C	1.725283	1.610322	-2.242478
C	-4.437745	-0.352934	0.162871
H	3.080258	0.054092	2.115799
H	4.746971	0.291544	2.586969
H	3.702189	1.057551	-0.175103
H	5.276570	1.414770	0.495874
H	4.783685	-1.946868	1.815111
H	5.347679	-1.064496	0.420908
H	4.085441	2.770518	2.318754
H	2.591146	2.507629	1.446042
H	2.778060	-1.001445	-0.263110
H	3.714766	-2.449871	-0.556680
H	5.077114	3.922341	0.378734
H	3.662685	3.589516	-0.590871
H	2.873664	-3.538367	1.442321
H	2.086512	-2.080703	2.012467
H	3.611689	5.929817	0.290019
H	3.667393	5.321177	1.940272
H	2.260105	5.002514	0.932057
H	-0.377051	-1.023408	-2.534181
H	-0.798188	2.550074	-0.194362
H	-3.701040	-2.333131	0.655268
H	1.793210	-0.227440	-3.349240
H	1.364644	3.354919	-1.042860
H	2.682495	1.959880	-2.606534

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	1.717601
S2	C13	1.815456
S2	C15	1.742455
O3	C16	1.367345
O3	C15	1.355441
O4	C15	1.195450
N5	C17	1.323783
N5	N6	1.311736
N6	C25	1.309569
C7	C9	1.529028
C7	C8	1.524418
C7	H26	1.096100
C7	H27	1.093359
C8	C10	1.521793
C8	H28	1.095560
C8	H29	1.095498
C9	C11	1.529735
C9	H30	1.093991
C9	H31	1.093322
C10	C12	1.523488
C10	H33	1.095923
C10	H32	1.095756
C11	C13	1.520585
C11	H34	1.093734
C11	H35	1.091478
C12	C14	1.520497
C12	H37	1.094572
C12	H36	1.094147
C13	H38	1.090923
C13	H39	1.090254
C14	H42	1.092010
C14	H41	1.091803
C14	H40	1.090788
C16	C17	1.403861
C16	C21	1.367094
C17	C18	1.473577
C18	C20	1.393803
C18	C19	1.393611
C19	C22	1.387569
C19	H43	1.082394
C20	C23	1.385268
C20	H44	1.082104
C21	C25	1.388483
C21	H45	1.081411
C22	C24	1.388134
C22	H46	1.081788
C23	C24	1.388907
C23	H47	1.082278
C24	H48	1.082119

Solvation input


CPCM Dielectric	-0.02964999Eh
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	-1856.32130026	Eh
Nuclear Repulsion	2516.43720275	Eh
Electronic Energy	-4372.75850301	Eh
One Electron Energy	-7545.12265143	Eh
Two Electron Energy	3172.36414842	Eh
Potential Energy	-3706.93432912	Eh
Kinetic Energy	1850.61302886	Eh
Virial Ratio	2.00308453
Dispersion correction	-0.027325333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	68.26237	-65.85015	2.41222
y	23.45859	-25.52585	-2.06726
z	5.95077	-5.87742	0.07335
μ [Debye]			8.07706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32130026	Eh
CPCM Dielectric	-0.02964999	Eh
Nuclear Repulsion	2516.43720275	Eh
Dispersion correction	-0.027325333	Eh

Report data

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