Pyridalyl_CONF19_gas

Title:	Pyridalyl_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352065
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_CONF19_gas
Cl	-1.740234	3.739623	2.109934
Cl	-0.560574	1.251838	-2.513829
Cl	5.327418	0.917005	-1.203975
Cl	3.632078	-1.375870	-1.616300
F	0.846076	-3.446836	-0.856798
F	0.764265	-4.016267	1.219709
F	-0.638649	-4.845383	-0.188227
O	-1.979640	3.181686	-0.821981
O	-3.548077	0.439904	0.925438
O	1.573963	0.016249	1.946042
N	-2.579512	-1.112394	-0.452299
C	-3.930623	1.667051	-1.183891
C	-3.386896	3.008179	-0.677505
C	-4.480634	0.755878	-0.102295
C	-1.144074	2.376798	-0.141135
C	-0.912191	2.509967	1.229686
C	-0.379854	1.425066	-0.810104
C	-2.686142	-0.553759	0.736270
C	0.736339	0.770125	1.200852
C	0.005707	1.726463	1.898332
C	0.556761	0.628381	-0.166471
C	-1.938996	-0.967983	1.844851
C	-0.925161	-2.593716	0.418691
C	-1.055529	-2.006335	1.676223
C	-1.715138	-2.102293	-0.607856
C	0.008615	-3.726568	0.154166
C	2.550084	-0.769695	1.295864
C	3.591900	0.081719	0.643049
C	4.110813	-0.106305	-0.561210
H	-4.764505	1.861712	-1.864507
H	-3.186425	1.142459	-1.781980
H	-3.689521	3.180002	0.359319
H	-3.802092	3.825342	-1.265063
H	-4.873728	-0.158138	-0.552717
H	-5.299104	1.250205	0.424069
H	0.164076	1.855750	2.960149
H	1.107728	-0.092012	-0.753353
H	-2.066028	-0.482493	2.801449
H	-0.471697	-2.351128	2.518070
H	-1.656405	-2.521060	-1.606700
H	2.102664	-1.477047	0.594540
H	3.008090	-1.359335	2.092281
H	3.966334	0.916123	1.224158

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	1.724107
Cl2	C17	1.722018
Cl3	C29	1.714771
Cl4	C29	1.718778
F5	C26	1.342252
F6	C26	1.338026
F7	C26	1.337135
O8	C13	1.425253
O8	C15	1.345201
O9	C14	1.423284
O9	C18	1.328940
O10	C19	1.351019
O10	C27	1.411826
N11	C18	1.317626
N11	C25	1.323344
C12	C14	1.517431
C12	C13	1.533196
C12	H30	1.093842
C12	H31	1.089375
C13	H32	1.093668
C13	H33	1.088746
C14	H35	1.091472
C14	H34	1.092167
C15	C16	1.396658
C15	C17	1.391886
C16	C20	1.379675
C17	C21	1.387883
C18	C22	1.399557
C19	C20	1.391001
C19	C21	1.386330
C20	H36	1.081319
C21	H37	1.080260
C22	C24	1.373726
C22	H38	1.080240
C23	C25	1.385409
C23	C24	1.394058
C23	C26	1.491732
C24	H39	1.080948
C25	H40	1.084668
C27	H41	1.091965
C27	H42	1.091662
C27	C28	1.495478
C28	H43	1.083567
C28	C29	1.324713

Total SCF energy

	Value	Units
Total Energy	-3115.24696515	Eh
Nuclear Repulsion	3815.86079594	Eh
Electronic Energy	-6931.10776109	Eh
One Electron Energy	-11888.69334066	Eh
Two Electron Energy	4957.58557957	Eh
Potential Energy	-6223.01759641	Eh
Kinetic Energy	3107.77063126	Eh
Virial Ratio	2.00240569
Dispersion correction	-0.033489976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.20335	27.59702	-0.60633
y	10.60671	-10.68832	-0.08161
z	8.99504	-8.25634	0.73870
μ [Debye]			2.43797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.24696515	Eh
Final Single Point Energy	-3115.28045512
Nuclear Repulsion	3815.86079594	Eh
Dispersion correction	-0.033489976	Eh

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