Pyridalyl_CONF95_gas

Title:	Pyridalyl_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352045
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_CONF95_gas
Cl	-1.169943	3.927512	1.347760
Cl	-2.500184	1.067010	-3.014008
Cl	6.062910	-1.835184	0.402812
Cl	5.611491	0.984059	0.758674
F	1.156895	-3.256723	1.882373
F	-0.101327	-4.748203	0.965769
F	1.137293	-3.496401	-0.258776
O	-2.840117	3.227476	-0.922810
O	-3.733431	0.200403	0.496539
O	1.620443	0.037166	-0.411103
N	-1.904231	-0.614787	1.598726
C	-4.527439	2.436532	0.731797
C	-4.158899	2.728566	-0.714828
C	-3.768329	1.302689	1.398583
C	-1.777401	2.413723	-0.782971
C	-0.860473	2.645577	0.237305
C	-1.470056	1.374186	-1.665094
C	-2.751010	-0.686848	0.597556
C	0.545769	0.844815	-0.476673
C	0.289886	1.888598	0.402317
C	-0.341718	0.593734	-1.518068
C	-2.676677	-1.669573	-0.401684
C	-0.744237	-2.506760	0.731563
C	-1.660118	-2.584799	-0.322313
C	-0.919517	-1.502455	1.661504
C	0.360985	-3.499575	0.835327
C	2.543701	0.232401	0.636956
C	3.607978	-0.798805	0.486267
C	4.911747	-0.571663	0.539401
H	-4.399267	3.331701	1.344153
H	-5.598336	2.212132	0.730391
H	-4.805036	3.525101	-1.082983
H	-4.350162	1.851434	-1.333403
H	-4.268209	1.002114	2.323899
H	-2.759796	1.603198	1.674008
H	0.950790	2.128374	1.222315
H	-0.136526	-0.206474	-2.215062
H	-3.393920	-1.682242	-1.209831
H	-1.570079	-3.353044	-1.079691
H	-0.250420	-1.396487	2.506868
H	2.048374	0.102367	1.609282
H	2.962710	1.242734	0.612891
H	3.280259	-1.820877	0.346225

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	1.724018
Cl2	C17	1.724845
Cl3	C29	1.714736
Cl4	C29	1.719882
F5	C26	1.337444
F6	C26	1.337841
F7	C26	1.341539
O8	C13	1.425256
O8	C15	1.345776
O9	C18	1.327618
O9	C14	1.424758
O10	C19	1.345927
O10	C27	1.410301
N11	C25	1.327237
N11	C18	1.313228
C12	H31	1.094156
C12	H30	1.092124
C12	C13	1.521128
C12	C14	1.518701
C13	H32	1.089724
C13	H33	1.090219
C14	H34	1.093817
C14	H35	1.087798
C15	C17	1.397583
C15	C16	1.391214
C16	C20	1.386929
C17	C21	1.379807
C18	C22	1.403479
C19	C20	1.388374
C19	C21	1.391107
C20	H36	1.080131
C21	H37	1.080850
C22	H38	1.080601
C22	C24	1.370157
C23	C25	1.379906
C23	C26	1.489283
C23	C24	1.398422
C24	H39	1.082557
C25	H40	1.083310
C27	H42	1.094039
C27	H41	1.098943
C27	C28	1.489556
C28	C29	1.324474
C28	H43	1.082424

Total SCF energy

	Value	Units
Total Energy	-3115.25028590	Eh
Nuclear Repulsion	3700.45958708	Eh
Electronic Energy	-6815.70987298	Eh
One Electron Energy	-11657.43846856	Eh
Two Electron Energy	4841.72859557	Eh
Potential Energy	-6223.02734063	Eh
Kinetic Energy	3107.77705474	Eh
Virial Ratio	2.00240469
Dispersion correction	-0.031397650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.14120	33.16014	-0.98106
y	12.99563	-12.97012	0.02551
z	2.62473	-2.34365	0.28108
μ [Debye]			2.59479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.2502859	Eh
Final Single Point Energy	-3115.28168355
Nuclear Repulsion	3700.45958708	Eh
Dispersion correction	-0.031397650	Eh

Report data

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