pyridate_CONF439_water

Title:	pyridate_CONF439_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375500
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_CONF439_water
Cl	-6.138561	-0.894969	1.081089
S	0.365327	2.131677	-0.994128
O	-1.868108	1.013912	-0.795734
O	-0.199476	-0.250474	0.039862
N	-3.558357	-2.117598	-1.454727
N	-4.595975	-2.022272	-0.656233
C	4.207109	1.502786	2.665740
C	5.637931	1.062258	2.946061
C	3.808422	1.331148	1.206485
C	6.044519	1.238769	4.402870
C	2.375478	1.769035	0.926702
C	7.475090	0.801522	4.689828
C	2.038564	1.592701	-0.542538
C	7.868986	0.993400	6.146508
C	-0.572194	0.757849	-0.483291
C	-2.771243	-0.009545	-0.731252
C	-2.654372	-1.155742	-1.534481
C	-1.532372	-1.369755	-2.466588
C	-0.847722	-2.583468	-2.439970
C	-1.140928	-0.380662	-3.367243
C	-3.844948	0.109972	0.105173
C	0.226380	-2.797381	-3.288707
C	-0.066585	-0.601008	-4.217035
C	0.622611	-1.804789	-4.175552
C	-4.742983	-0.950203	0.080411
H	4.087152	2.552431	2.954013
H	3.519971	0.932533	3.299708
H	6.323380	1.629094	2.306695
H	5.756130	0.011579	2.659889
H	3.929415	0.282449	0.916304
H	4.492575	1.904814	0.572639
H	5.358498	0.672420	5.042224
H	5.924586	2.289752	4.687826
H	1.685882	1.189434	1.544636
H	2.246639	2.817611	1.206291
H	7.595327	-0.250200	4.412770
H	8.161162	1.363384	4.048760
H	2.689104	2.211987	-1.163311
H	2.168767	0.562527	-0.875671
H	7.221468	0.418438	6.811300
H	7.792778	2.041585	6.442103
H	8.895509	0.674563	6.331745
H	-1.143335	-3.353655	-1.739810
H	-1.681818	0.554981	-3.425865
H	-3.980021	0.970402	0.745853
H	0.758904	-3.738433	-3.253088
H	0.230464	0.171682	-4.913447
H	1.466054	-1.969718	-4.832880

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	1.718152
S2	C13	1.814980
S2	C15	1.739915
O3	C16	1.366483
O3	C15	1.357417
O4	C15	1.195543
N5	N6	1.312757
N5	C17	1.322390
N6	C25	1.309041
C7	H26	1.095101
C7	C9	1.522444
C7	C8	1.523121
C7	H27	1.095108
C8	C10	1.522748
C8	H29	1.095350
C8	H28	1.095414
C9	H31	1.094951
C9	C11	1.524255
C9	H30	1.094812
C10	H33	1.095513
C10	C12	1.523175
C10	H32	1.095513
C11	C13	1.517653
C11	H35	1.092832
C11	H34	1.092393
C12	H36	1.094229
C12	C14	1.521147
C12	H37	1.094236
C13	H38	1.091823
C13	H39	1.090499
C14	H42	1.090743
C14	H40	1.091700
C14	H41	1.091731
C16	C21	1.366285
C16	C17	1.404494
C17	C18	1.474283
C18	C19	1.393755
C18	C20	1.393812
C19	H43	1.082035
C19	C22	1.385571
C20	C23	1.387412
C20	H44	1.082325
C21	H45	1.081229
C21	C25	1.389623
C22	C24	1.388788
C22	H46	1.081864
C23	H47	1.081794
C23	C24	1.387732
C24	H48	1.081979

Solvation input


CPCM Dielectric	-0.02972797Eh
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	-1856.32396048	Eh
Nuclear Repulsion	2341.20356480	Eh
Electronic Energy	-4197.52752528	Eh
One Electron Energy	-7194.62008229	Eh
Two Electron Energy	2997.09255701	Eh
Potential Energy	-3706.94110762	Eh
Kinetic Energy	1850.61714714	Eh
Virial Ratio	2.00308374
Dispersion correction	-0.021725896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.66185	-84.37285	2.28900
y	14.26104	-12.01179	2.24925
z	30.35643	-30.47271	-0.11628
μ [Debye]			8.16237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32396048	Eh
Final Single Point Energy	-1856.34568638
CPCM Dielectric	-0.02972797	Eh
Nuclear Repulsion	2341.2035648	Eh
Dispersion correction	-0.021725896	Eh

Report data

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