Pyridalyl_CONF63_gas

Title:	Pyridalyl_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352052
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_CONF63_gas
Cl	-1.874400	2.909780	2.450207
Cl	-0.083606	2.466750	-2.604624
Cl	3.251027	-2.430710	-1.866520
Cl	4.452712	0.137937	-2.369825
F	-0.306401	-4.506923	1.682576
F	0.731207	-3.585527	0.047795
F	0.865773	-2.727189	2.014758
O	-2.129569	2.992561	-0.441795
O	-4.418713	-0.209083	0.054970
O	2.730404	1.258168	1.471429
N	-2.267548	-0.369301	0.840229
C	-4.330984	2.078423	-0.761214
C	-2.923054	2.188497	-1.315602
C	-4.505475	1.165608	0.438051
C	-0.926006	2.556635	-0.041857
C	-0.654272	2.457137	1.325936
C	0.119391	2.246988	-0.903807
C	-3.339787	-0.932250	0.329042
C	1.576156	1.679695	0.911146
C	0.566891	2.030670	1.804130
C	1.354928	1.799359	-0.452536
C	-3.415704	-2.303923	0.043829
C	-1.178296	-2.489972	0.873753
C	-2.318686	-3.078637	0.320355
C	-1.211304	-1.127729	1.107656
C	0.027492	-3.322342	1.156988
C	3.760437	0.773191	0.641507
C	3.399284	-0.535931	0.010136
C	3.668388	-0.894323	-1.236311
H	-4.680566	3.077200	-0.486965
H	-4.989138	1.737267	-1.565034
H	-2.958878	2.672623	-2.293445
H	-2.475808	1.201930	-1.456553
H	-5.512838	1.285623	0.839585
H	-3.794184	1.398739	1.228244
H	0.742884	1.962179	2.868914
H	2.113617	1.572737	-1.187047
H	-4.318069	-2.726416	-0.374598
H	-2.351478	-4.140879	0.116910
H	-0.361021	-0.605089	1.529933
H	4.611558	0.629733	1.310028
H	4.061420	1.516642	-0.102578
H	2.897420	-1.258116	0.643414

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	1.719763
Cl2	C17	1.726928
Cl3	C29	1.712261
Cl4	C29	1.722086
F5	C26	1.338267
F6	C26	1.339698
F7	C26	1.338914
O8	C15	1.341099
O8	C13	1.428172
O9	C18	1.327466
O9	C14	1.429704
O10	C27	1.408879
O10	C19	1.350515
N11	C18	1.314504
N11	C25	1.327547
C12	C13	1.517145
C12	H30	1.093149
C12	H31	1.093472
C12	C14	1.517206
C13	H33	1.092342
C13	H32	1.091713
C14	H35	1.088435
C14	H34	1.091061
C15	C16	1.398069
C15	C17	1.389854
C16	C20	1.379051
C17	C21	1.389449
C18	C22	1.403067
C19	C20	1.392559
C19	C21	1.386683
C20	H36	1.081402
C21	H37	1.080034
C22	C24	1.371166
C22	H38	1.080668
C23	C25	1.382572
C23	C24	1.397593
C23	C26	1.492309
C24	H39	1.082046
C25	H40	1.083721
C27	H41	1.091745
C27	H42	1.094062
C27	C28	1.497619
C28	H43	1.083725
C28	C29	1.324572

Total SCF energy

	Value	Units
Total Energy	-3115.25120206	Eh
Nuclear Repulsion	3717.24439239	Eh
Electronic Energy	-6832.49559445	Eh
One Electron Energy	-11691.65347486	Eh
Two Electron Energy	4859.15788041	Eh
Potential Energy	-6222.99883722	Eh
Kinetic Energy	3107.74763517	Eh
Virial Ratio	2.00241447
Dispersion correction	-0.029060953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.87981	24.41174	-0.46807
y	13.51514	-13.71061	-0.19547
z	3.48196	-3.66785	-0.18589
μ [Debye]			1.37316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25120206	Eh
Final Single Point Energy	-3115.28026301
Nuclear Repulsion	3717.24439239	Eh
Dispersion correction	-0.029060953	Eh

Report data

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