Pyridalyl_CONF91_gas

Title:	Pyridalyl_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352048
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_CONF91_gas
Cl	-1.331557	1.288474	3.063421
Cl	-1.941013	3.990367	-1.550040
Cl	5.871093	-1.507748	-2.104086
Cl	3.561785	-2.693453	-0.867474
F	0.728877	-3.961688	0.251423
F	1.176599	-2.510955	1.776951
F	-0.493537	-3.842970	2.020317
O	-2.727511	3.091905	1.135316
O	-3.135069	0.602612	-1.309006
O	2.027412	1.076707	-0.758355
N	-2.675981	-0.777208	0.463187
C	-4.654524	2.124307	-0.098533
C	-3.905053	2.290866	1.225249
C	-4.464245	0.812877	-0.838637
C	-1.580326	2.546387	0.695615
C	-0.799984	1.700750	1.476582
C	-1.064048	2.893140	-0.556192
C	-2.352128	-0.293205	-0.716825
C	0.884397	1.539919	-0.215596
C	0.416455	1.191253	1.042757
C	0.144800	2.409917	-1.010973
C	-1.196797	-0.683186	-1.408725
C	-0.714180	-2.126855	0.435096
C	-0.376855	-1.611492	-0.819239
C	-1.875555	-1.669504	1.028520
C	0.167362	-3.113499	1.119913
C	2.868915	0.263932	0.035183
C	4.075515	-0.047731	-0.780947
C	4.442376	-1.254148	-1.189331
H	-5.726628	2.174903	0.117109
H	-4.445578	2.973037	-0.750664
H	-3.691186	1.317676	1.672027
H	-4.534366	2.837854	1.926464
H	-5.088535	0.819156	-1.734304
H	-4.780164	-0.023146	-0.213336
H	0.957132	0.521580	1.695557
H	0.516221	2.692490	-1.986215
H	-0.974332	-0.263989	-2.379100
H	0.518219	-1.938142	-1.333215
H	-2.189250	-2.029893	2.000619
H	2.356395	-0.645407	0.355258
H	3.176480	0.803237	0.940231
H	4.706655	0.786428	-1.060816

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	1.723543
Cl2	C17	1.720671
Cl3	C29	1.715320
Cl4	C29	1.717740
F5	C26	1.337535
F6	C26	1.346595
F7	C26	1.334033
O8	C15	1.344232
O8	C13	1.427010
O9	C18	1.328971
O9	C14	1.425541
O10	C19	1.347455
O10	C27	1.413659
N11	C18	1.315891
N11	C25	1.325321
C12	H31	1.090539
C12	H30	1.094746
C12	C13	1.530310
C12	C14	1.517830
C13	H32	1.091993
C13	H33	1.089465
C14	H34	1.091786
C14	H35	1.090752
C15	C16	1.390664
C15	C17	1.397784
C16	C20	1.388350
C17	C21	1.379001
C18	C22	1.401999
C19	C20	1.387080
C19	C21	1.391591
C20	H36	1.080251
C21	H37	1.081156
C22	H38	1.080206
C22	C24	1.371696
C23	C26	1.489818
C23	C24	1.397406
C23	C25	1.382069
C24	H39	1.082603
C25	H40	1.083172
C27	H41	1.091798
C27	H42	1.097524
C27	C28	1.489660
C28	H43	1.082814
C28	C29	1.325446

Total SCF energy

	Value	Units
Total Energy	-3115.24612959	Eh
Nuclear Repulsion	3781.65841792	Eh
Electronic Energy	-6896.90454751	Eh
One Electron Energy	-11820.16871438	Eh
Two Electron Energy	4923.26416687	Eh
Potential Energy	-6223.02718276	Eh
Kinetic Energy	3107.78105318	Eh
Virial Ratio	2.00240206
Dispersion correction	-0.033088881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.73303	27.31546	-0.41757
y	17.56774	-17.51202	0.05572
z	-2.60282	2.26285	-0.33996
μ [Debye]			1.37596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.24612959	Eh
Final Single Point Energy	-3115.27921847
Nuclear Repulsion	3781.65841792	Eh
Dispersion correction	-0.033088881	Eh

Report data

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