Pyridalyl_CONF93_gas

Title:	Pyridalyl_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352046
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_CONF93_gas
Cl	-1.558160	1.424150	2.858275
Cl	-1.695307	4.140799	-1.788994
Cl	6.027868	-1.475827	-1.772660
Cl	3.655915	-2.724246	-0.728662
F	0.774354	-3.992380	0.169501
F	1.197282	-2.567761	1.725747
F	-0.420974	-3.958938	1.962123
O	-2.686943	3.304392	0.920937
O	-3.264591	0.486228	-1.192161
O	2.007960	0.975796	-0.755126
N	-2.748356	-0.956104	0.505227
C	-4.512923	1.633471	0.609715
C	-3.956938	3.033285	0.334478
C	-4.535469	0.703052	-0.589300
C	-1.580943	2.680214	0.480719
C	-0.902943	1.788895	1.308080
C	-0.979905	2.966978	-0.748009
C	-2.440130	-0.402713	-0.647425
C	0.861382	1.503081	-0.283669
C	0.307063	1.207180	0.952897
C	0.212677	2.392280	-1.134759
C	-1.275204	-0.717229	-1.360672
C	-0.726347	-2.213186	0.421904
C	-0.415909	-1.635385	-0.812446
C	-1.907704	-1.835201	1.031581
C	0.198457	-3.186675	1.067937
C	2.817739	0.213675	0.118419
C	4.093458	-0.067706	-0.597922
C	4.523637	-1.263668	-0.974821
H	-3.997989	1.169619	1.450401
H	-5.556028	1.733663	0.924722
H	-4.603590	3.782847	0.787895
H	-3.941788	3.238184	-0.739169
H	-5.137523	1.138877	-1.388564
H	-4.988608	-0.250053	-0.307924
H	0.768701	0.512850	1.640350
H	0.654080	2.639945	-2.090134
H	-1.071529	-0.246584	-2.311403
H	0.490591	-1.901688	-1.341178
H	-2.207109	-2.255449	1.983846
H	2.316356	-0.706381	0.422662
H	3.038224	0.784297	1.029591
H	4.723764	0.782431	-0.827225

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	1.722049
Cl2	C17	1.724328
Cl3	C29	1.715887
Cl4	C29	1.716632
F5	C26	1.337163
F6	C26	1.346633
F7	C26	1.334037
O8	C13	1.424893
O8	C15	1.344108
O9	C14	1.423230
O9	C18	1.329169
O10	C19	1.347198
O10	C27	1.414090
N11	C25	1.325351
N11	C18	1.315238
C12	H30	1.089527
C12	H31	1.094228
C12	C13	1.531128
C12	C14	1.517836
C13	H33	1.093129
C13	H32	1.088848
C14	H35	1.092207
C14	H34	1.091437
C15	C16	1.392358
C15	C17	1.397588
C16	C20	1.388763
C17	C21	1.379168
C18	C22	1.401675
C19	C20	1.387055
C19	C21	1.391347
C20	H36	1.080646
C21	H37	1.081164
C22	H38	1.080222
C22	C24	1.371842
C23	C26	1.490068
C23	C24	1.397800
C23	C25	1.382094
C24	H39	1.082690
C25	H40	1.083079
C27	H41	1.091078
C27	H42	1.097478
C27	C28	1.489892
C28	H43	1.082866
C28	C29	1.325682

Total SCF energy

	Value	Units
Total Energy	-3115.24661781	Eh
Nuclear Repulsion	3759.88790598	Eh
Electronic Energy	-6875.13452380	Eh
One Electron Energy	-11776.57438396	Eh
Two Electron Energy	4901.43986017	Eh
Potential Energy	-6223.02281868	Eh
Kinetic Energy	3107.77620087	Eh
Virial Ratio	2.00240378
Dispersion correction	-0.032427064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.58477	28.10353	-0.48124
y	17.72087	-17.47725	0.24362
z	-2.40876	2.01091	-0.39785
μ [Debye]			1.70362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.24661781	Eh
Final Single Point Energy	-3115.27904488
Nuclear Repulsion	3759.88790598	Eh
Dispersion correction	-0.032427064	Eh

Report data

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