Pyridalyl_CONF44_gas

Title:	Pyridalyl_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352054
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_CONF44_gas
Cl	-0.474587	1.579680	-2.411682
Cl	-1.309334	3.055966	2.696252
Cl	5.529115	0.838237	-2.383146
Cl	3.644103	-1.336814	-2.492466
F	0.505074	-3.054611	-0.490031
F	0.520952	-3.199093	1.656869
F	-0.594971	-4.622120	0.481766
O	-1.914712	2.963914	-0.134168
O	-4.530997	0.183060	0.636381
O	2.446805	0.015225	1.464156
N	-2.444943	-0.408634	1.384659
C	-4.290064	2.515132	0.074019
C	-3.049321	2.408489	-0.795937
C	-4.395714	1.493117	1.192569
C	-0.860980	2.199164	0.188213
C	-0.096152	1.487501	-0.728557
C	-0.428663	2.163896	1.517124
C	-3.515196	-0.673340	0.668979
C	1.403604	0.716674	0.972794
C	1.009219	0.731626	-0.356206
C	0.686165	1.455286	1.910203
C	-3.653279	-1.846735	-0.086450
C	-1.454334	-2.443120	0.639938
C	-2.601600	-2.728407	-0.102734
C	-1.440770	-1.272778	1.375344
C	-0.260478	-3.331492	0.580536
C	3.219638	-0.782916	0.595796
C	4.147194	0.043394	-0.239641
C	4.405352	-0.134009	-1.526853
H	-4.340584	3.516219	0.509383
H	-5.163820	2.417974	-0.576576
H	-3.199052	2.981299	-1.712609
H	-2.873436	1.373889	-1.097562
H	-5.304749	1.670650	1.769263
H	-3.548072	1.544479	1.873700
H	1.541367	0.193329	-1.126149
H	0.994213	1.452069	2.946748
H	-4.558113	-2.033383	-0.646949
H	-2.672949	-3.634472	-0.689832
H	-0.591351	-1.005874	1.991265
H	2.593911	-1.441702	-0.010614
H	3.808251	-1.422766	1.256435
H	4.678131	0.838016	0.271423

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	1.727605
Cl2	C17	1.720963
Cl3	C29	1.715034
Cl4	C29	1.720072
F5	C26	1.344934
F6	C26	1.336658
F7	C26	1.336922
O8	C15	1.341314
O8	C13	1.426104
O9	C14	1.429649
O9	C18	1.329035
O10	C27	1.410088
O10	C19	1.349717
N11	C18	1.314423
N11	C25	1.324838
C12	C14	1.518825
C12	H31	1.093692
C12	C13	1.519092
C12	H30	1.092826
C13	H32	1.091246
C13	H33	1.091930
C14	H35	1.088611
C14	H34	1.091072
C15	C16	1.389926
C15	C17	1.397908
C16	C20	1.389906
C17	C21	1.378216
C18	C22	1.402354
C19	C21	1.392481
C19	C20	1.386364
C20	H36	1.079702
C21	H37	1.081355
C22	H38	1.080611
C22	C24	1.372457
C23	C25	1.382283
C23	C24	1.396127
C23	C26	1.489304
C24	H39	1.082002
C25	H40	1.082640
C27	C28	1.497032
C27	H42	1.091933
C27	H41	1.092367
C28	H43	1.083746
C28	C29	1.324776

Total SCF energy

	Value	Units
Total Energy	-3115.25040151	Eh
Nuclear Repulsion	3734.42802748	Eh
Electronic Energy	-6849.67842899	Eh
One Electron Energy	-11725.92304712	Eh
Two Electron Energy	4876.24461814	Eh
Potential Energy	-6223.01124103	Eh
Kinetic Energy	3107.76083953	Eh
Virial Ratio	2.00240995
Dispersion correction	-0.030496084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.06810	27.45469	-0.61342
y	10.46097	-10.70881	-0.24784
z	9.18825	-9.26494	-0.07670
μ [Debye]			1.69289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25040151	Eh
Final Single Point Energy	-3115.28089759
Nuclear Repulsion	3734.42802748	Eh
Dispersion correction	-0.030496084	Eh

Report data

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