Pyridalyl_CONF3_gas

Title:	Pyridalyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352059
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_CONF3_gas
Cl	-1.083483	2.231908	-1.999256
Cl	-0.905840	2.723371	3.356532
Cl	2.446958	-2.927063	-2.632924
Cl	2.986433	-0.207633	-3.412452
F	1.068060	-3.579175	0.773005
F	1.418528	-1.891995	2.061070
F	-0.009396	-3.385209	2.630456
O	-2.090739	3.042642	0.590048
O	-3.507434	0.264575	-0.879705
O	2.849668	0.633539	0.833983
N	-2.548234	-0.568195	1.028700
C	-4.374910	2.281125	0.250775
C	-3.267934	2.587369	1.258030
C	-4.578379	0.823924	-0.127749
C	-0.928256	2.382035	0.675569
C	-0.293772	1.970264	-0.492447
C	-0.234283	2.160729	1.868544
C	-2.571325	-0.463058	-0.283620
C	1.613966	1.164035	0.708304
C	0.959434	1.374558	-0.495936
C	1.003264	1.550216	1.897293
C	-1.636463	-1.096077	-1.112206
C	-0.610073	-1.945238	0.874668
C	-0.646065	-1.836734	-0.516773
C	-1.589559	-1.286970	1.593747
C	0.461336	-2.702264	1.582821
C	3.573526	0.271362	-0.317856
C	3.133917	-1.053921	-0.858147
C	2.893656	-1.346117	-2.127231
H	-5.326770	2.601732	0.685349
H	-4.231483	2.893805	-0.641940
H	-3.066978	1.717581	1.883978
H	-3.585717	3.399949	1.913048
H	-5.447876	0.749898	-0.782837
H	-4.776378	0.222899	0.761402
H	1.383543	1.087327	-1.446607
H	1.515202	1.399357	2.837488
H	-1.694090	-0.984151	-2.185025
H	0.088996	-2.333755	-1.134628
H	-1.616353	-1.334454	2.676504
H	4.609274	0.184405	0.017083
H	3.548959	1.056544	-1.078470
H	3.044668	-1.856036	-0.136987

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	1.721213
Cl2	C17	1.726749
Cl3	C29	1.718911
Cl4	C29	1.719461
F5	C26	1.338988
F6	C26	1.342190
F7	C26	1.336242
O8	C15	1.339807
O8	C13	1.428027
O9	C14	1.423107
O9	C18	1.327052
O10	C19	1.350622
O10	C27	1.407791
N11	C18	1.316727
N11	C25	1.324754
C12	C14	1.519248
C12	H30	1.094386
C12	H31	1.092194
C12	C13	1.527660
C13	H32	1.090287
C13	H33	1.091018
C14	H35	1.091341
C14	H34	1.091167
C15	C16	1.391541
C15	C17	1.397771
C16	C20	1.387589
C17	C21	1.380245
C18	C22	1.400441
C19	C21	1.391326
C19	C20	1.386696
C20	H36	1.079882
C21	H37	1.081113
C22	H38	1.080180
C22	C24	1.372589
C23	C26	1.490801
C23	C25	1.381949
C23	C24	1.396129
C24	H39	1.081244
C25	H40	1.084129
C27	H41	1.092025
C27	H42	1.093457
C27	C28	1.497179
C28	H43	1.082324
C28	C29	1.324265

Total SCF energy

	Value	Units
Total Energy	-3115.24554042	Eh
Nuclear Repulsion	3871.70327893	Eh
Electronic Energy	-6986.94881935	Eh
One Electron Energy	-12000.59009741	Eh
Two Electron Energy	5013.64127806	Eh
Potential Energy	-6223.02005988	Eh
Kinetic Energy	3107.77451946	Eh
Virial Ratio	2.00240398
Dispersion correction	-0.034336783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.44936	21.22349	-0.22587
y	13.89004	-13.95469	-0.06465
z	4.23190	-4.50685	-0.27496
μ [Debye]			0.91926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.24554042	Eh
Final Single Point Energy	-3115.2798772
Nuclear Repulsion	3871.70327893	Eh
Dispersion correction	-0.034336783	Eh

Report data

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