Pyridalyl_CONF12_gas

Title:	Pyridalyl_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352071
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_CONF12_gas
Cl	-0.489508	2.847151	-2.093016
Cl	-1.695927	2.020350	3.090524
Cl	5.511046	1.423088	-1.512363
Cl	3.622352	-0.091694	-3.073836
F	0.703715	-4.042702	0.096383
F	0.376681	-3.909650	2.224971
F	-0.887865	-5.155350	1.018819
O	-1.914187	3.368085	0.382954
O	-3.613696	0.331410	0.221404
O	1.660732	-0.810166	0.752112
N	-2.115582	-1.185876	-0.609432
C	-3.964926	2.490844	-0.731851
C	-3.320828	3.156472	0.475236
C	-3.553649	1.054095	-1.004956
C	-1.063487	2.329191	0.476565
C	-0.277102	1.979903	-0.618474
C	-0.841303	1.605759	1.650592
C	-2.826453	-0.724706	0.394601
C	0.824258	0.237882	0.595131
C	0.662855	0.960815	-0.578924
C	0.074263	0.575036	1.715793
C	-2.796871	-1.290857	1.677308
C	-1.168723	-2.829003	0.836331
C	-1.956057	-2.353297	1.888886
C	-1.301789	-2.210894	-0.391243
C	-0.243701	-3.981063	1.041662
C	2.557201	-1.145434	-0.281614
C	3.670803	-0.151369	-0.386386
C	4.194087	0.325314	-1.505753
H	-5.044760	2.538775	-0.560450
H	-3.769793	3.072754	-1.635450
H	-3.580262	2.611646	1.383381
H	-3.733454	4.159932	0.578622
H	-2.555634	0.998221	-1.434176
H	-4.232789	0.597780	-1.730979
H	1.228038	0.750196	-1.475162
H	0.212170	0.027151	2.637362
H	-3.402409	-0.877102	2.470989
H	-1.897531	-2.800470	2.872602
H	-0.731608	-2.543197	-1.250714
H	2.042365	-1.287360	-1.236324
H	2.964795	-2.115931	0.006533
H	4.106678	0.179631	0.548809

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	1.723807
Cl2	C17	1.725014
Cl3	C29	1.714506
Cl4	C29	1.720366
F5	C26	1.339757
F6	C26	1.337981
F7	C26	1.339559
O8	C13	1.425460
O8	C15	1.346014
O9	C18	1.328582
O9	C14	1.424724
O10	C27	1.408776
O10	C19	1.350088
N11	C18	1.313810
N11	C25	1.326849
C12	C13	1.521506
C12	H31	1.092331
C12	H30	1.094403
C12	C14	1.519205
C13	H33	1.089899
C13	H32	1.090353
C14	H34	1.087835
C14	H35	1.093876
C15	C17	1.396803
C15	C16	1.392664
C16	C20	1.386948
C17	C21	1.380182
C18	C22	1.402405
C19	C20	1.388196
C19	C21	1.389982
C20	H36	1.080294
C21	H37	1.080965
C22	C24	1.371318
C22	H38	1.080647
C23	C24	1.397878
C23	C25	1.380834
C23	C26	1.491666
C24	H39	1.082167
C25	H40	1.083615
C27	H42	1.091341
C27	C28	1.496413
C27	H41	1.093924
C28	H43	1.083576
C28	C29	1.324400

Total SCF energy

	Value	Units
Total Energy	-3115.24968497	Eh
Nuclear Repulsion	3756.82181827	Eh
Electronic Energy	-6872.07150324	Eh
One Electron Energy	-11770.46372947	Eh
Two Electron Energy	4898.39222622	Eh
Potential Energy	-6223.00525974	Eh
Kinetic Energy	3107.75557476	Eh
Virial Ratio	2.00241142
Dispersion correction	-0.032563282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.86918	26.32853	-0.54065
y	8.78216	-8.83860	-0.05644
z	2.70092	-2.59316	0.10776
μ [Debye]			1.40859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.24968497	Eh
Final Single Point Energy	-3115.28224826
Nuclear Repulsion	3756.82181827	Eh
Dispersion correction	-0.032563282	Eh

Report data

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