Pyridalyl_CONF16_gas

Title:	Pyridalyl_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352067
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_CONF16_gas
Cl	-2.199763	1.438272	2.989623
Cl	0.080054	3.124012	-1.579483
Cl	5.797770	1.396635	-0.025356
Cl	4.289279	0.263217	-2.201613
F	0.513880	-3.491144	-1.232184
F	0.345954	-3.947421	0.868650
F	-0.929077	-4.929605	-0.547822
O	-1.835377	3.241318	0.607533
O	-4.199804	0.208091	0.188387
O	1.564681	-1.076337	0.917790
N	-2.530127	-0.798474	-1.013267
C	-3.382251	2.181082	-1.032157
C	-3.198011	3.002912	0.248102
C	-4.439449	1.098365	-0.899177
C	-1.013383	2.178711	0.679375
C	-1.054150	1.244245	1.715948
C	-0.027994	1.992539	-0.285831
C	-3.258931	-0.724406	0.078086
C	0.782286	0.014298	0.786338
C	-0.179607	0.179296	1.777183
C	0.871836	0.937043	-0.247021
C	-3.106267	-1.603694	1.160385
C	-1.371728	-2.670338	-0.097354
C	-2.154102	-2.585380	1.057692
C	-1.605008	-1.746618	-1.096979
C	-0.359102	-3.754417	-0.251233
C	2.665995	-1.252918	0.056114
C	3.771510	-0.296989	0.376890
C	4.515855	0.361293	-0.498897
H	-3.674661	2.829181	-1.861644
H	-2.450585	1.711697	-1.344332
H	-3.720848	2.535203	1.085179
H	-3.618188	4.000748	0.129966
H	-4.522706	0.542253	-1.835431
H	-5.415632	1.531395	-0.676237
H	-0.235910	-0.527735	2.592767
H	1.610340	0.861698	-1.031936
H	-3.723094	-1.497799	2.041101
H	-2.013469	-3.280790	1.875102
H	-1.029855	-1.755249	-2.014623
H	2.372759	-1.204342	-0.995835
H	3.003882	-2.273603	0.243614
H	3.998023	-0.159766	1.427652

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	1.724043
Cl2	C17	1.722046
Cl3	C29	1.714491
Cl4	C29	1.720522
F5	C26	1.339282
F6	C26	1.337345
F7	C26	1.339367
O8	C13	1.429265
O8	C15	1.345351
O9	C14	1.425768
O9	C18	1.329270
O10	C27	1.409453
O10	C19	1.348668
N11	C25	1.327339
N11	C18	1.314417
C12	C14	1.519088
C12	C13	1.532453
C12	H31	1.088934
C12	H30	1.092513
C13	H32	1.092158
C13	H33	1.089120
C14	H35	1.090940
C14	H34	1.092137
C15	C17	1.391860
C15	C16	1.396199
C16	C20	1.379381
C17	C21	1.387542
C18	C22	1.402792
C19	C21	1.388275
C19	C20	1.390768
C20	H36	1.080852
C21	H37	1.080350
C22	C24	1.371449
C22	H38	1.080440
C23	C25	1.380916
C23	C24	1.397662
C23	C26	1.491415
C24	H39	1.082373
C25	H40	1.083026
C27	H42	1.091385
C27	H41	1.093135
C27	C28	1.496282
C28	H43	1.083623
C28	C29	1.324533

Total SCF energy

	Value	Units
Total Energy	-3115.24785989	Eh
Nuclear Repulsion	3763.83433571	Eh
Electronic Energy	-6879.08219560	Eh
One Electron Energy	-11784.64397379	Eh
Two Electron Energy	4905.56177819	Eh
Potential Energy	-6223.01251586	Eh
Kinetic Energy	3107.76465597	Eh
Virial Ratio	2.00240791
Dispersion correction	-0.032395011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.96970	28.35938	-0.61032
y	6.26342	-6.58906	-0.32564
z	1.52661	-1.49339	0.03322
μ [Debye]			1.76034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.24785989	Eh
Final Single Point Energy	-3115.2802549
Nuclear Repulsion	3763.83433571	Eh
Dispersion correction	-0.032395011	Eh

Report data

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