Pyridalyl_CONF66_gas

Title:	Pyridalyl_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352051
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_CONF66_gas
Cl	-2.077245	1.628207	-3.004109
Cl	-1.754952	4.108442	1.762180
Cl	5.715607	-2.147008	0.151607
Cl	3.909234	-2.198560	-2.104449
F	1.666687	-2.562696	2.017318
F	0.409588	-4.262024	1.613803
F	1.525775	-3.358373	0.017425
O	-3.012097	3.441017	-0.768654
O	-3.572139	0.169364	0.263617
O	1.761881	0.897271	0.251283
N	-1.826472	-0.480874	1.590323
C	-4.751260	2.228330	0.545324
C	-4.248131	2.731141	-0.799663
C	-3.911267	1.162889	1.227491
C	-1.862660	2.771886	-0.566009
C	-1.297588	1.900517	-1.488744
C	-1.123663	3.005579	0.599106
C	-2.502869	-0.590845	0.468765
C	0.596308	1.484987	-0.077210
C	-0.092159	1.250506	-1.257976
C	0.080182	2.385024	0.850766
C	-2.152318	-1.488484	-0.550273
C	-0.328806	-2.177190	0.839538
C	-1.058181	-2.291390	-0.347644
C	-0.760537	-1.249362	1.768737
C	0.820725	-3.085525	1.124679
C	2.341835	0.005861	-0.670805
C	3.568850	-0.557209	-0.029908
C	4.305117	-1.508250	-0.580373
H	-4.862337	3.060846	1.243660
H	-5.758391	1.841269	0.362626
H	-4.962997	3.457443	-1.185585
H	-4.212185	1.908920	-1.514700
H	-4.477241	0.701905	2.042366
H	-3.014114	1.584556	1.674894
H	0.279157	0.577884	-2.016669
H	0.616002	2.580863	1.768923
H	-2.730876	-1.533831	-1.462040
H	-0.765754	-2.999632	-1.111958
H	-0.236570	-1.111116	2.706762
H	2.596755	0.524684	-1.605049
H	1.643558	-0.798866	-0.931196
H	3.867936	-0.154811	0.929155

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	1.725789
Cl2	C17	1.722665
Cl3	C29	1.712685
Cl4	C29	1.719319
F5	C26	1.336341
F6	C26	1.338815
F7	C26	1.340729
O8	C15	1.345365
O8	C13	1.425716
O9	C18	1.327909
O9	C14	1.425185
O10	C19	1.346060
O10	C27	1.407553
N11	C18	1.314344
N11	C25	1.326131
C12	H31	1.094307
C12	H30	1.092288
C12	C13	1.521495
C12	C14	1.518586
C13	H33	1.090237
C13	H32	1.089717
C14	H35	1.087592
C14	H34	1.094008
C15	C17	1.399365
C15	C16	1.389255
C16	C20	1.388822
C17	C21	1.377557
C18	C22	1.402526
C19	C20	1.386786
C19	C21	1.391974
C20	H36	1.079774
C21	H37	1.080957
C22	C24	1.372171
C22	H38	1.080789
C23	C26	1.492581
C23	C25	1.382269
C23	C24	1.398010
C24	H39	1.082264
C25	H40	1.083302
C27	H42	1.096804
C27	C28	1.494444
C27	H41	1.098623
C28	H43	1.082210
C28	C29	1.322717

Total SCF energy

	Value	Units
Total Energy	-3115.25007671	Eh
Nuclear Repulsion	3754.36283983	Eh
Electronic Energy	-6869.61291654	Eh
One Electron Energy	-11765.34151362	Eh
Two Electron Energy	4895.72859707	Eh
Potential Energy	-6223.01222422	Eh
Kinetic Energy	3107.76214751	Eh
Virial Ratio	2.00240943
Dispersion correction	-0.032483060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.85182	30.96022	-0.89160
y	16.64764	-16.64470	0.00294
z	1.88254	-2.10852	-0.22597
μ [Debye]			2.33795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25007671	Eh
Final Single Point Energy	-3115.28255977
Nuclear Repulsion	3754.36283983	Eh
Dispersion correction	-0.032483060	Eh

Report data

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