Pyridalyl_CONF29_gas

Title:	Pyridalyl_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352060
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_CONF29_gas
Cl	-1.470118	3.508875	2.790442
Cl	-0.343976	2.724577	-2.417176
Cl	2.473998	-2.702421	-1.702611
Cl	3.582477	-0.208213	-2.624508
F	-0.298196	-4.465171	2.299400
F	0.513700	-4.708995	0.328166
F	1.264470	-3.155367	1.617345
O	-1.940534	3.684870	-0.221058
O	-3.669918	-0.349024	-0.815904
O	2.692864	1.166368	1.377360
N	-1.562522	-0.681305	0.014510
C	-3.487122	1.802238	0.312128
C	-3.258596	3.294349	0.161313
C	-3.352865	1.030141	-0.989583
C	-0.851766	3.020322	0.201583
C	-0.479014	2.854666	1.536891
C	0.035264	2.521387	-0.748877
C	-2.742607	-1.157317	-0.315281
C	1.553374	1.733211	0.923400
C	0.688972	2.212993	1.901278
C	1.222275	1.888081	-0.415588
C	-3.088290	-2.509146	-0.169031
C	-0.881810	-2.861975	0.691953
C	-2.141009	-3.359354	0.340010
C	-0.651547	-1.513181	0.503973
C	0.150904	-3.791648	1.233065
C	3.601911	0.596985	0.459808
C	3.112274	-0.729271	-0.026243
C	3.065439	-1.150098	-1.281275
H	-2.822283	1.386753	1.071851
H	-4.504596	1.681187	0.695308
H	-3.541751	3.796311	1.087486
H	-3.896133	3.695432	-0.629239
H	-2.359654	1.135902	-1.423926
H	-4.078818	1.393009	-1.718898
H	0.947310	2.106917	2.945886
H	1.853521	1.533842	-1.216978
H	-4.071624	-2.856747	-0.452846
H	-2.377720	-4.408220	0.465966
H	0.297400	-1.057787	0.757966
H	4.521095	0.453344	1.030636
H	3.837904	1.280821	-0.359831
H	2.779015	-1.418053	0.738944

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	1.726750
Cl2	C17	1.722884
Cl3	C29	1.713777
Cl4	C29	1.720102
F5	C26	1.338803
F6	C26	1.338652
F7	C26	1.338863
O8	C13	1.426885
O8	C15	1.343750
O9	C14	1.425757
O9	C18	1.328106
O10	C27	1.411547
O10	C19	1.351232
N11	C25	1.327203
N11	C18	1.314515
C12	H30	1.091704
C12	H31	1.093953
C12	C13	1.517025
C12	C14	1.519411
C13	H33	1.091922
C13	H32	1.090843
C14	H34	1.089177
C14	H35	1.091138
C15	C16	1.396221
C15	C17	1.392527
C16	C20	1.381562
C17	C21	1.386057
C18	C22	1.402971
C19	C20	1.390549
C19	C21	1.387984
C20	H36	1.081294
C21	H37	1.079899
C22	H38	1.080890
C22	C24	1.370882
C23	C25	1.381160
C23	C24	1.398868
C23	C26	1.491171
C24	H39	1.082597
C25	H40	1.082773
C27	H41	1.091502
C27	H42	1.093221
C27	C28	1.494973
C28	H43	1.082124
C28	C29	1.324535

Total SCF energy

	Value	Units
Total Energy	-3115.25009271	Eh
Nuclear Repulsion	3739.18248184	Eh
Electronic Energy	-6854.43257455	Eh
One Electron Energy	-11735.26325152	Eh
Two Electron Energy	4880.83067697	Eh
Potential Energy	-6223.00095204	Eh
Kinetic Energy	3107.75085933	Eh
Virial Ratio	2.00241307
Dispersion correction	-0.030153896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.76865	19.38742	-0.38122
y	15.19493	-15.34055	-0.14562
z	4.17586	-4.10470	0.07116
μ [Debye]			1.05293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25009271	Eh
Final Single Point Energy	-3115.2802466
Nuclear Repulsion	3739.18248184	Eh
Dispersion correction	-0.030153896	Eh

Report data

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