pyridate_CONF456_water

Title:	pyridate_CONF456_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375493
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_CONF456_water
Cl	-6.047173	-0.403460	1.127027
S	1.107917	-2.122829	-0.081100
O	-1.369581	-1.745662	-0.202911
O	-0.207439	0.184151	-0.160230
N	-3.898699	0.132909	-1.983435
N	-4.874415	0.148568	-1.105415
C	4.211289	1.108355	2.816886
C	5.429793	2.021307	2.855301
C	3.952218	0.513612	1.439216
C	5.691254	2.609930	4.235213
C	2.730245	-0.397211	1.413049
C	6.908029	3.525052	4.283438
C	2.505635	-0.968996	0.025030
C	7.165062	4.091120	5.671597
C	-0.229387	-1.011313	-0.153960
C	-2.539908	-1.100004	-0.493521
C	-2.751000	-0.474151	-1.732220
C	-1.727128	-0.427169	-2.791954
C	-1.048937	-1.576717	-3.192971
C	-1.436297	0.789622	-3.406070
C	-3.544611	-1.100088	0.432409
C	-0.085685	-1.503565	-4.188576
C	-0.469643	0.858155	-4.396507
C	0.210325	-0.287571	-4.787543
C	-4.712512	-0.452763	0.045959
H	3.327827	1.668152	3.141405
H	4.341499	0.298388	3.542213
H	5.297851	2.833396	2.132371
H	6.312357	1.462422	2.525940
H	4.832417	-0.050395	1.113927
H	3.820016	1.321367	0.712281
H	5.822274	1.796340	4.956891
H	4.807702	3.167139	4.565295
H	2.864256	-1.215238	2.125088
H	1.849287	0.161964	1.736386
H	7.790243	2.973557	3.944488
H	6.772197	4.345963	3.572879
H	2.368866	-0.190692	-0.726236
H	3.363116	-1.567213	-0.289082
H	6.310227	4.669227	6.027794
H	8.034159	4.750091	5.683498
H	7.346331	3.295248	6.396343
H	-1.283658	-2.536396	-2.751407
H	-1.953751	1.687702	-3.096608
H	-3.432076	-1.566721	1.401382
H	0.431813	-2.401596	-4.497346
H	-0.243944	1.809051	-4.860179
H	0.967294	-0.232308	-5.558696

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	1.718272
S2	C15	1.740448
S2	C13	1.815547
O3	C15	1.357095
O3	C16	1.367843
O4	C15	1.195682
N5	N6	1.312702
N5	C17	1.322439
N6	C25	1.308997
C7	C9	1.522764
C7	H27	1.095034
C7	H26	1.095076
C7	C8	1.523059
C8	C10	1.522825
C8	H28	1.095228
C8	H29	1.095331
C9	H31	1.094705
C9	H30	1.094837
C9	C11	1.524304
C10	H32	1.095406
C10	C12	1.523258
C10	H33	1.095491
C11	C13	1.517888
C11	H34	1.092761
C11	H35	1.092388
C12	C14	1.521014
C12	H37	1.094184
C12	H36	1.094228
C13	H38	1.090350
C13	H39	1.091698
C14	H41	1.090740
C14	H42	1.091571
C14	H40	1.091708
C16	C17	1.403790
C16	C21	1.366300
C17	C18	1.474299
C18	C20	1.393665
C18	C19	1.393635
C19	C22	1.387240
C19	H43	1.082154
C20	H44	1.081699
C20	C23	1.385670
C21	H45	1.081351
C21	C25	1.390096
C22	H46	1.081482
C22	C24	1.387453
C23	H47	1.081728
C23	C24	1.388508
C24	H48	1.082004

Solvation input


CPCM Dielectric	-0.02986577Eh
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	-1856.32457640	Eh
Nuclear Repulsion	2337.37372204	Eh
Electronic Energy	-4193.69829844	Eh
One Electron Energy	-7186.96647991	Eh
Two Electron Energy	2993.26818146	Eh
Potential Energy	-3706.94053615	Eh
Kinetic Energy	1850.61595975	Eh
Virial Ratio	2.00308471
Dispersion correction	-0.021526229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.00392	-80.17645	2.82747
y	25.53235	-26.84892	-1.31657
z	28.44906	-27.74890	0.70016
μ [Debye]			8.12508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3245764	Eh
Final Single Point Energy	-1856.34610263
CPCM Dielectric	-0.02986577	Eh
Nuclear Repulsion	2337.37372204	Eh
Dispersion correction	-0.021526229	Eh

Report data

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