Pyridalyl_CONF223_water

Title:	Pyridalyl_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352011
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl4F3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyridalyl_CONF223_water
Cl	-1.381848	3.125363	-3.600830
Cl	0.239429	3.149607	1.536625
Cl	2.577759	-1.537144	1.318396
Cl	0.811184	-1.027849	-0.893662
F	0.916718	-4.707387	1.078484
F	0.870520	-3.984092	3.102887
F	-0.651941	-5.334954	2.399508
O	-1.708379	3.414805	-0.613139
O	-2.970935	0.031207	0.455072
O	3.250905	1.636181	-2.242821
N	-1.527261	-0.904901	1.968845
C	-3.630235	2.311872	0.371291
C	-2.897042	2.658246	-0.909411
C	-2.969439	1.243672	1.213817
C	-0.515271	2.969926	-1.043212
C	-0.211207	2.746075	-2.388213
C	0.521943	2.788694	-0.126461
C	-2.236618	-0.999043	0.863671
C	2.022332	2.086164	-1.845787
C	1.029981	2.287107	-2.792151
C	1.781172	2.361289	-0.509390
C	-2.273823	-2.153524	0.068603
C	-0.736005	-3.126417	1.615158
C	-1.512860	-3.225610	0.457056
C	-0.783732	-1.946965	2.329368
C	0.100066	-4.277532	2.051515
C	3.357052	0.208875	-2.304859
C	3.431414	-0.387281	-0.935465
C	2.409078	-0.912012	-0.275495
H	-3.746908	3.206977	0.986129
H	-4.640682	1.995963	0.099497
H	-3.537216	3.274501	-1.540609
H	-2.652204	1.753151	-1.468203
H	-3.525104	1.096970	2.142971
H	-1.951665	1.526498	1.479837
H	1.231625	2.107231	-3.839959
H	2.562858	2.233780	0.227146
H	-2.881519	-2.185384	-0.825178
H	-1.516116	-4.129206	-0.139478
H	-0.215022	-1.817236	3.241251
H	4.284174	0.005987	-2.838012
H	2.537178	-0.211116	-2.891455
H	4.388413	-0.348494	-0.429685

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	C16	1.727628
Cl2	C17	1.725088
Cl3	C29	1.720387
Cl4	C29	1.717211
F5	C26	1.341076
F6	C26	1.336072
F7	C26	1.343412
O8	C15	1.344019
O8	C13	1.439819
O9	C18	1.329507
O9	C14	1.430303
O10	C19	1.367301
O10	C27	1.432591
N11	C18	1.316609
N11	C25	1.329928
C12	H31	1.093011
C12	C14	1.512466
C12	H30	1.092177
C12	C13	1.515831
C13	H33	1.091509
C13	H32	1.089956
C14	H34	1.092526
C14	H35	1.089321
C15	C17	1.396098
C15	C16	1.396994
C16	C20	1.383606
C17	C21	1.383823
C18	C22	1.402264
C19	C21	1.385572
C19	C20	1.385909
C20	H36	1.082089
C21	H37	1.081562
C22	C24	1.370886
C22	H38	1.081274
C23	C25	1.379667
C23	C24	1.398050
C23	C26	1.488116
C24	H39	1.082751
C25	H40	1.082493
C27	H41	1.088564
C27	H42	1.092099
C27	C28	1.495383
C28	H43	1.083127
C28	C29	1.325169

Solvation input


CPCM Dielectric	-0.02685353Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3115.25758854	Eh
Nuclear Repulsion	3782.98312537	Eh
Electronic Energy	-6898.24071392	Eh
One Electron Energy	-11823.97760167	Eh
Two Electron Energy	4925.73688776	Eh
Potential Energy	-6222.98464517	Eh
Kinetic Energy	3107.72705663	Eh
Virial Ratio	2.00242316
Dispersion correction	-0.030443573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.26243	12.91877	-0.34366
y	16.09142	-16.48011	-0.38868
z	-9.36164	8.01847	-1.34317
μ [Debye]			3.65990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25758854	Eh
Final Single Point Energy	-3115.28803211
CPCM Dielectric	-0.02685353	Eh
Nuclear Repulsion	3782.98312537	Eh
Dispersion correction	-0.030443573	Eh

Report data

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