Pyridalyl_CONF14_gas

Title:	Pyridalyl_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352069
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_CONF14_gas
Cl	-2.455743	2.185371	-3.177183
Cl	-0.062523	2.686460	1.620661
Cl	5.406655	1.213768	-0.072379
Cl	3.748609	-0.335778	1.700049
F	0.466503	-4.087416	-0.541857
F	1.153932	-3.854415	1.488837
F	-0.621691	-4.995024	1.072010
O	-2.026146	3.398284	-0.574676
O	-3.163570	0.581584	1.106787
O	1.221979	-0.887367	-1.770273
N	-2.458060	-1.253982	-0.058776
C	-4.237873	2.453260	0.084494
C	-3.048634	3.342197	0.415890
C	-3.959915	0.963173	-0.011778
C	-1.233812	2.331529	-0.788736
C	-1.293836	1.664017	-2.016482
C	-0.275063	1.879018	0.110139
C	-2.388862	-0.492216	1.011573
C	0.468012	0.167042	-1.394391
C	-0.464040	0.608574	-2.328465
C	0.561396	0.806502	-0.167680
C	-1.520534	-0.751337	2.080937
C	-0.763243	-2.659937	0.854365
C	-0.707764	-1.854457	1.994264
C	-1.658229	-2.306311	-0.139088
C	0.057794	-3.897592	0.720537
C	2.283727	-1.302085	-0.940691
C	3.416894	-0.325450	-0.970353
C	4.095448	0.119587	0.076613
H	-4.978969	2.640150	0.867634
H	-4.696006	2.767719	-0.855881
H	-2.639576	3.069705	1.389103
H	-3.398432	4.371350	0.493679
H	-3.458707	0.707637	-0.942733
H	-4.898616	0.401463	0.000773
H	-0.544015	0.113650	-3.286334
H	1.270943	0.509624	0.589696
H	-1.490221	-0.088447	2.933838
H	-0.025425	-2.079548	2.803033
H	-1.746853	-2.893783	-1.045607
H	2.613919	-2.253313	-1.361004
H	1.946593	-1.503886	0.079050
H	3.720108	0.029806	-1.948145

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	1.723097
Cl2	C17	1.725924
Cl3	C29	1.714262
Cl4	C29	1.721394
F5	C26	1.340416
F6	C26	1.339279
F7	C26	1.337756
O8	C15	1.345950
O8	C13	1.424728
O9	C14	1.425119
O9	C18	1.327511
O10	C27	1.409789
O10	C19	1.349641
N11	C25	1.324227
N11	C18	1.315569
C12	C14	1.518844
C12	C13	1.521289
C12	H30	1.094285
C12	H31	1.092280
C13	H32	1.090286
C13	H33	1.089755
C14	H34	1.087743
C14	H35	1.094000
C15	C16	1.398762
C15	C17	1.389943
C16	C20	1.378352
C17	C21	1.388214
C18	C22	1.401669
C19	C21	1.386524
C19	C20	1.391462
C20	H36	1.081138
C21	H37	1.079450
C22	C24	1.372946
C22	H38	1.080640
C23	C24	1.396870
C23	C25	1.383112
C23	C26	1.491242
C24	H39	1.081832
C25	H40	1.083861
C27	C28	1.496250
C27	H42	1.092820
C27	H41	1.091112
C28	H43	1.083616
C28	C29	1.324625

Total SCF energy

	Value	Units
Total Energy	-3115.25000947	Eh
Nuclear Repulsion	3803.86855682	Eh
Electronic Energy	-6919.11856629	Eh
One Electron Energy	-11864.40950960	Eh
Two Electron Energy	4945.29094331	Eh
Potential Energy	-6223.02266978	Eh
Kinetic Energy	3107.77266031	Eh
Virial Ratio	2.00240602
Dispersion correction	-0.033534473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.19816	26.84776	-0.35039
y	9.69284	-9.69242	0.00042
z	-2.28137	2.63990	0.35853
μ [Debye]			1.27425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25000947	Eh
Final Single Point Energy	-3115.28354394
Nuclear Repulsion	3803.86855682	Eh
Dispersion correction	-0.033534473	Eh

Report data

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