Pyridalyl_CONF77_gas

Title:	Pyridalyl_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352049
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_CONF77_gas
Cl	0.385746	3.881552	0.171664
Cl	-3.431681	1.632231	-2.872857
Cl	3.160310	-1.362221	1.915614
Cl	4.257042	0.721039	0.259605
F	-0.254308	-5.131352	1.708706
F	1.506777	-4.233032	0.876838
F	1.021951	-3.920876	2.952473
O	-2.347573	3.635809	-1.082317
O	-2.508145	0.432689	0.401841
O	1.122190	-0.377671	-2.533908
N	-1.153608	-0.653572	1.887184
C	-3.597443	2.537518	0.800295
C	-2.903652	3.761778	0.219378
C	-2.707767	1.445249	1.382084
C	-1.467318	2.656632	-1.356656
C	-0.168623	2.620045	-0.868766
C	-1.830309	1.642182	-2.245833
C	-1.765791	-0.617628	0.724084
C	0.336397	0.630051	-2.100990
C	0.730148	1.616169	-1.208899
C	-0.950779	0.654828	-2.631580
C	-1.692415	-1.660419	-0.213026
C	-0.301528	-2.815875	1.356419
C	-0.955233	-2.767039	0.119836
C	-0.434148	-1.726447	2.194507
C	0.493217	-4.020566	1.732036
C	2.432705	-0.502921	-2.029665
C	2.440868	-1.051781	-0.637767
C	3.184235	-0.620611	0.369685
H	-4.198811	2.926781	1.627015
H	-4.309526	2.113230	0.089157
H	-2.151740	4.120482	0.928247
H	-3.639223	4.558076	0.106849
H	-3.184073	0.997401	2.258190
H	-1.748852	1.849902	1.718850
H	1.718863	1.648626	-0.775458
H	-1.255985	-0.107195	-3.335421
H	-2.218631	-1.586272	-1.153537
H	-0.891278	-3.595323	-0.574684
H	0.049942	-1.701636	3.162473
H	2.988852	0.435375	-2.108796
H	2.920023	-1.217761	-2.695858
H	1.801591	-1.906207	-0.455289

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	1.726621
Cl2	C17	1.719782
Cl3	C29	1.714775
Cl4	C29	1.721353
F5	C26	1.339098
F6	C26	1.343060
F7	C26	1.333778
O8	C13	1.421092
O8	C15	1.344953
O9	C18	1.325932
O9	C14	1.423377
O10	C27	1.409751
O10	C19	1.349219
N11	C18	1.314862
N11	C25	1.327829
C12	C13	1.522374
C12	H30	1.093908
C12	H31	1.092154
C12	C14	1.524157
C13	H32	1.093863
C13	H33	1.089871
C14	H34	1.093159
C14	H35	1.093926
C15	C17	1.396963
C15	C16	1.387798
C16	C20	1.389693
C17	C21	1.377404
C18	C22	1.403913
C19	C20	1.386829
C19	C21	1.392466
C20	H36	1.080038
C21	H37	1.081306
C22	H38	1.080260
C22	C24	1.370709
C23	C26	1.491304
C23	C25	1.380881
C23	C24	1.399590
C24	H39	1.082822
C25	H40	1.082551
C27	C28	1.496227
C27	H41	1.093600
C27	H42	1.091919
C28	C29	1.324183
C28	H43	1.082597

Total SCF energy

	Value	Units
Total Energy	-3115.24698529	Eh
Nuclear Repulsion	3791.81837769	Eh
Electronic Energy	-6907.06536298	Eh
One Electron Energy	-11840.38361218	Eh
Two Electron Energy	4933.31824920	Eh
Potential Energy	-6223.01456885	Eh
Kinetic Energy	3107.76758356	Eh
Virial Ratio	2.00240668
Dispersion correction	-0.032482695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.26249	20.99225	-0.27023
y	13.82543	-13.77090	0.05453
z	-5.67349	5.62328	-0.05021
μ [Debye]			0.71225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.24698529	Eh
Final Single Point Energy	-3115.27946798
Nuclear Repulsion	3791.81837769	Eh
Dispersion correction	-0.032482695	Eh

Report data

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