pyridate_CONF408_water

Title:	pyridate_CONF408_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375509
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_CONF408_water
Cl	-6.436524	-1.700428	-0.091574
S	0.419348	0.417042	1.911994
O	-1.831052	0.130061	0.830071
O	-0.392912	-1.515045	0.282009
N	-3.462303	-0.738179	-2.283533
N	-4.626169	-1.166852	-1.852921
C	4.011995	1.874750	1.389659
C	5.324405	1.111571	1.522479
C	3.100947	1.370704	0.272656
C	6.252588	1.715442	2.570458
C	2.693370	-0.095935	0.372192
C	7.595063	1.002435	2.706749
C	1.985167	-0.474788	1.662237
C	7.488364	-0.427278	3.218428
C	-0.629856	-0.500629	0.868778
C	-2.764172	-0.314311	-0.064938
C	-2.534680	-0.297860	-1.450301
C	-1.274107	0.175674	-2.050599
C	-0.727605	1.407557	-1.695553
C	-0.623784	-0.619868	-2.991762
C	-3.971823	-0.749372	0.403267
C	0.459545	1.833183	-2.274135
C	0.566437	-0.194337	-3.559970
C	1.111647	1.031842	-3.200978
C	-4.878709	-1.156169	-0.568340
H	4.229952	2.930391	1.201226
H	3.483555	1.852397	2.348690
H	5.835028	1.097944	0.552721
H	5.118240	0.066673	1.771752
H	3.600218	1.516368	-0.689758
H	2.202507	1.993783	0.236788
H	5.747720	1.720230	3.542931
H	6.432955	2.765441	2.319293
H	2.062039	-0.353275	-0.482004
H	3.574955	-0.738197	0.294818
H	8.108020	1.008495	1.740016
H	8.230327	1.575129	3.387831
H	1.785297	-1.544065	1.717475
H	2.582862	-0.224121	2.539837
H	6.979067	-0.462250	4.183842
H	8.474866	-0.872927	3.353340
H	6.935620	-1.070029	2.532189
H	-1.235099	2.049882	-0.987400
H	-1.040141	-1.580441	-3.265896
H	-4.199037	-0.781643	1.460153
H	0.873554	2.794260	-1.999933
H	1.069262	-0.822371	-4.283403
H	2.040611	1.362956	-3.646236

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	1.717647
S2	C13	1.819211
S2	C15	1.741048
O3	C16	1.367194
O3	C15	1.357255
O4	C15	1.195609
N5	N6	1.312925
N5	C17	1.322362
N6	C25	1.309213
C7	C8	1.523976
C7	H26	1.094253
C7	C9	1.527012
C7	H27	1.095212
C8	H28	1.096062
C8	C10	1.524613
C8	H29	1.093825
C9	H30	1.093952
C9	H31	1.093942
C9	C11	1.525469
C10	H33	1.094584
C10	H32	1.095727
C10	C12	1.526170
C11	H35	1.093471
C11	H34	1.092911
C11	C13	1.519637
C12	C14	1.522261
C12	H36	1.094410
C12	H37	1.093349
C13	H38	1.089198
C13	H39	1.090988
C14	H42	1.090678
C14	H41	1.090867
C14	H40	1.092076
C16	C17	1.404339
C16	C21	1.366351
C17	C18	1.474326
C18	C19	1.393649
C18	C20	1.393411
C19	H43	1.082410
C19	C22	1.387530
C20	H44	1.082221
C20	C23	1.385844
C21	H45	1.081515
C21	C25	1.389945
C22	H46	1.081785
C22	C24	1.387956
C23	C24	1.389116
C23	H47	1.081950
C24	H48	1.082065

Solvation input


CPCM Dielectric	-0.02977353Eh
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	-1856.32119354	Eh
Nuclear Repulsion	2445.96616390	Eh
Electronic Energy	-4302.28735745	Eh
One Electron Energy	-7403.89000076	Eh
Two Electron Energy	3101.60264331	Eh
Potential Energy	-3706.92637458	Eh
Kinetic Energy	1850.60518104	Eh
Virial Ratio	2.00308873
Dispersion correction	-0.025838413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.40265	-84.02582	2.37683
y	15.69279	-14.61742	1.07537
z	16.71205	-14.87388	1.83817
μ [Debye]			8.11173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32119354	Eh
Final Single Point Energy	-1856.34703196
CPCM Dielectric	-0.02977353	Eh
Nuclear Repulsion	2445.9661639	Eh
Dispersion correction	-0.025838413	Eh

Report data

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