Pyridalyl_CONF92_gas

Title:	Pyridalyl_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352047
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_CONF92_gas
Cl	-2.505005	3.331768	2.626997
Cl	-0.423896	2.825101	-2.310912
Cl	3.138113	-2.264072	-1.801949
Cl	4.049789	0.464760	-1.846713
F	1.393022	-3.773086	0.695234
F	-0.400687	-4.895139	1.059492
F	0.442611	-4.813000	-0.923125
O	-2.436727	3.735158	-0.248694
O	-2.891164	0.387329	-0.843990
O	1.793653	0.910045	1.855239
N	-2.304895	-1.326046	0.549551
C	-4.380255	2.175349	-0.341792
C	-3.451140	3.145795	-1.056061
C	-3.762812	0.882181	0.165922
C	-1.410880	2.987871	0.196765
C	-1.284457	2.736710	1.566116
C	-0.392224	2.503666	-0.615604
C	-2.141188	-0.674861	-0.580898
C	0.778054	1.562202	1.251661
C	-0.217584	2.042391	2.096677
C	0.688582	1.791654	-0.113811
C	-1.206186	-1.051532	-1.554708
C	-0.626152	-2.881245	-0.125683
C	-0.451207	-2.171801	-1.317464
C	-1.561851	-2.402605	0.772951
C	0.194278	-4.091646	0.174542
C	2.956785	0.614348	1.116925
C	2.801450	-0.616880	0.279101
C	3.263838	-0.777694	-0.952197
H	-4.866884	2.668982	0.502236
H	-5.171779	1.940898	-1.060038
H	-4.040548	3.994957	-1.401595
H	-3.023396	2.673329	-1.940674
H	-4.546493	0.151047	0.381980
H	-3.214983	1.032281	1.096146
H	-0.148575	1.874382	3.162346
H	1.437421	1.442435	-0.809032
H	-1.095430	-0.469796	-2.458981
H	0.268687	-2.494992	-2.056192
H	-1.741459	-2.904392	1.716299
H	3.727332	0.427287	1.868510
H	3.285937	1.475154	0.527823
H	2.312880	-1.461509	0.748216

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	1.723166
Cl2	C17	1.725802
Cl3	C29	1.716742
Cl4	C29	1.720921
F5	C26	1.345209
F6	C26	1.335186
F7	C26	1.336747
O8	C15	1.345078
O8	C13	1.424157
O9	C14	1.422874
O9	C18	1.326623
O10	C27	1.409049
O10	C19	1.349465
N11	C25	1.327027
N11	C18	1.314822
C12	H31	1.094237
C12	C13	1.521578
C12	H30	1.092183
C12	C14	1.520294
C13	H32	1.089895
C13	H33	1.090289
C14	H35	1.089937
C14	H34	1.093341
C15	C16	1.397922
C15	C17	1.389985
C16	C20	1.379055
C17	C21	1.388128
C18	C22	1.401576
C19	C20	1.391376
C19	C21	1.387504
C20	H36	1.081036
C21	H37	1.079836
C22	C24	1.371598
C22	H38	1.080922
C23	C24	1.397948
C23	C25	1.382813
C23	C26	1.492753
C24	H39	1.080934
C25	H40	1.083492
C27	H42	1.093787
C27	C28	1.497331
C27	H41	1.092527
C28	H43	1.082667
C28	C29	1.325050

Total SCF energy

	Value	Units
Total Energy	-3115.25090451	Eh
Nuclear Repulsion	3771.45091817	Eh
Electronic Energy	-6886.70182269	Eh
One Electron Energy	-11799.50336963	Eh
Two Electron Energy	4912.80154695	Eh
Potential Energy	-6223.00893840	Eh
Kinetic Energy	3107.75803389	Eh
Virial Ratio	2.00241102
Dispersion correction	-0.031657721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.37509	22.29369	-0.08140
y	16.00822	-15.83166	0.17657
z	4.70080	-4.89041	-0.18961
μ [Debye]			0.69029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25090451	Eh
Final Single Point Energy	-3115.28256224
Nuclear Repulsion	3771.45091817	Eh
Dispersion correction	-0.031657721	Eh

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