pyridate_CONF40_water

Title:	pyridate_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375511
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_CONF40_water
Cl	-6.228818	-2.162956	-0.962579
S	0.747972	-1.685825	1.595666
O	-1.364719	-1.624452	0.239979
O	-1.290212	0.006900	1.791430
N	-3.632734	0.579005	-1.522297
N	-4.742962	-0.120170	-1.495076
C	3.946504	1.681322	0.831020
C	5.106740	1.416838	-0.123796
C	3.262396	0.418116	1.338052
C	6.295470	0.709722	0.515989
C	2.044005	0.717654	2.199477
C	7.469267	0.531248	-0.438320
C	1.419004	-0.519761	2.819972
C	8.665817	-0.141918	0.216049
C	-0.785080	-0.934087	1.253771
C	-2.499507	-1.115359	-0.326568
C	-2.513213	0.126979	-0.981146
C	-1.329862	0.998778	-1.095203
C	-0.095749	0.496276	-1.505976
C	-1.456279	2.357084	-0.808458
C	-3.643294	-1.862209	-0.292464
C	0.995872	1.344387	-1.624011
C	-0.362160	3.199284	-0.924494
C	0.865913	2.695321	-1.332496
C	-4.745566	-1.297564	-0.922589
H	3.205156	2.306181	0.323872
H	4.304463	2.269272	1.683065
H	5.447181	2.370926	-0.538170
H	4.747281	0.829132	-0.976152
H	3.966846	-0.184458	1.919446
H	2.966757	-0.196632	0.481146
H	5.993460	-0.272085	0.893725
H	6.625113	1.282117	1.390506
H	2.334870	1.372365	3.026923
H	1.296732	1.268818	1.621543
H	7.146281	-0.055454	-1.303742
H	7.769124	1.508082	-0.829903
H	2.166642	-1.100424	3.363314
H	0.630665	-0.274085	3.530490
H	8.408600	-1.135424	0.588369
H	9.032505	0.440250	1.063664
H	9.494302	-0.258299	-0.483957
H	0.015542	-0.548851	-1.763897
H	-2.408641	2.753240	-0.481371
H	-3.684497	-2.825337	0.197545
H	1.948959	0.947970	-1.949174
H	-0.468994	4.251115	-0.694631
H	1.719140	3.354422	-1.424191

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	1.717713
S2	C13	1.819042
S2	C15	1.741336
O3	C15	1.356598
O3	C16	1.366710
O4	C15	1.195697
N5	C17	1.323064
N5	N6	1.312323
N6	C25	1.309200
C7	H26	1.094187
C7	H27	1.095354
C7	C8	1.525704
C7	C9	1.523409
C8	C10	1.523948
C8	H28	1.094482
C8	H29	1.095956
C9	H30	1.094241
C9	H31	1.095265
C9	C11	1.521924
C10	H33	1.095938
C10	C12	1.523272
C10	H32	1.094459
C11	H34	1.094493
C11	H35	1.093712
C11	C13	1.518827
C12	C14	1.520882
C12	H36	1.094301
C12	H37	1.094283
C13	H39	1.089344
C13	H38	1.091491
C14	H40	1.091713
C14	H42	1.090844
C14	H41	1.091710
C16	C21	1.366454
C16	C17	1.404302
C17	C18	1.474233
C18	C19	1.394374
C18	C20	1.393987
C19	C22	1.387394
C19	H43	1.082220
C20	H44	1.082090
C20	C23	1.385591
C21	H45	1.081398
C21	C25	1.389563
C22	C24	1.388126
C22	H46	1.082244
C23	H47	1.081942
C23	C24	1.388743
C24	H48	1.082044

Solvation input


CPCM Dielectric	-0.02965388Eh
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	-1856.32321455	Eh
Nuclear Repulsion	2450.48273891	Eh
Electronic Energy	-4306.80595346	Eh
One Electron Energy	-7412.96142055	Eh
Two Electron Energy	3106.15546709	Eh
Potential Energy	-3706.93551906	Eh
Kinetic Energy	1850.61230450	Eh
Virial Ratio	2.00308596
Dispersion correction	-0.025676686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.87511	-83.13374	2.74137
y	20.01846	-20.89776	-0.87930
z	10.16523	-8.93595	1.22928
μ [Debye]			7.95684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32321455	Eh
Final Single Point Energy	-1856.34889124
CPCM Dielectric	-0.02965388	Eh
Nuclear Repulsion	2450.48273891	Eh
Dispersion correction	-0.025676686	Eh

Report data

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