Pyridalyl_CONF24_gas

Title:	Pyridalyl_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352063
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_CONF24_gas
Cl	-2.589320	2.509505	-2.879294
Cl	0.110326	2.157791	1.764616
Cl	5.548630	0.945803	-0.445902
Cl	3.945699	-0.931148	1.040692
F	0.962528	-2.654043	2.530661
F	-0.415557	-4.277219	2.249318
F	0.993559	-3.790296	0.698367
O	-2.000858	3.195269	-0.088264
O	-3.653379	0.154598	-0.438111
O	1.208811	-0.677202	-2.320905
N	-2.341220	-0.520508	1.320790
C	-4.299199	2.383112	0.369298
C	-2.966966	2.895629	0.916168
C	-4.518813	0.883814	0.427527
C	-1.220674	2.217470	-0.578757
C	-1.359055	1.802066	-1.905543
C	-0.186091	1.637923	0.147485
C	-2.709726	-0.636427	0.062008
C	0.478432	0.275022	-1.701953
C	-0.525055	0.858509	-2.469195
C	0.655505	0.672256	-0.385333
C	-2.148710	-1.577065	-0.810960
C	-0.801311	-2.315259	1.019969
C	-1.192463	-2.427387	-0.314951
C	-1.407831	-1.336473	1.787560
C	0.184677	-3.256049	1.625379
C	2.301372	-1.256344	-1.642685
C	3.454864	-0.308992	-1.529440
C	4.211101	-0.127438	-0.456583
H	-5.098480	2.815139	0.979770
H	-4.458783	2.762520	-0.641252
H	-2.568233	2.202710	1.660541
H	-3.127121	3.849632	1.417341
H	-5.531991	0.657264	0.088817
H	-4.418303	0.527656	1.453582
H	-0.657463	0.558508	-3.499541
H	1.426532	0.262318	0.249448
H	-2.476016	-1.629069	-1.839024
H	-0.753779	-3.172544	-0.964731
H	-1.135472	-1.191428	2.826590
H	2.595268	-2.105424	-2.263108
H	2.005451	-1.659873	-0.671312
H	3.705890	0.253707	-2.420791

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	1.721108
Cl2	C17	1.724308
Cl3	C29	1.714918
Cl4	C29	1.719948
F5	C26	1.336787
F6	C26	1.338794
F7	C26	1.341291
O8	C15	1.343637
O8	C13	1.425494
O9	C14	1.424802
O9	C18	1.329030
O10	C27	1.410347
O10	C19	1.350291
N11	C25	1.324722
N11	C18	1.316725
C12	C14	1.516415
C12	C13	1.528589
C12	H30	1.094611
C12	H31	1.091159
C13	H32	1.092344
C13	H33	1.089470
C14	H34	1.092053
C14	H35	1.090752
C15	C16	1.397165
C15	C17	1.390563
C16	C20	1.379695
C17	C21	1.387333
C18	C22	1.400576
C19	C20	1.391439
C19	C21	1.386592
C20	H36	1.081270
C21	H37	1.079573
C22	H38	1.080162
C22	C24	1.372400
C23	C26	1.491234
C23	C25	1.383866
C23	C24	1.395559
C24	H39	1.081627
C25	H40	1.083882
C27	C28	1.496945
C27	H42	1.092690
C27	H41	1.091896
C28	H43	1.083582
C28	C29	1.325096

Total SCF energy

	Value	Units
Total Energy	-3115.24638508	Eh
Nuclear Repulsion	3816.73460685	Eh
Electronic Energy	-6931.98099193	Eh
One Electron Energy	-11890.53061808	Eh
Two Electron Energy	4958.54962615	Eh
Potential Energy	-6223.01764546	Eh
Kinetic Energy	3107.77126038	Eh
Virial Ratio	2.00240530
Dispersion correction	-0.033395691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.23658	29.55299	-0.68359
y	7.49494	-7.91153	-0.41659
z	-7.70591	7.33877	-0.36714
μ [Debye]			2.23856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.24638508	Eh
Final Single Point Energy	-3115.27978077
Nuclear Repulsion	3816.73460685	Eh
Dispersion correction	-0.033395691	Eh

Report data

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