Pyridalyl_CONF28_gas

Title:	Pyridalyl_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352061
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_CONF28_gas
Cl	-1.551035	3.360550	2.966471
Cl	-0.316711	2.916077	-2.255783
Cl	2.441018	-2.576182	-1.726141
Cl	3.526763	-0.042229	-2.557817
F	1.227421	-3.350267	1.418530
F	-0.404681	-4.543168	2.150227
F	0.358076	-4.880017	0.173946
O	-1.973578	3.705408	-0.031937
O	-3.608073	-0.318612	-0.965001
O	2.676061	1.174182	1.492752
N	-1.540893	-0.722717	-0.066285
C	-3.475083	1.743178	0.322807
C	-3.287890	3.248473	0.285229
C	-3.282921	1.068094	-1.024705
C	-0.877856	3.037443	0.366423
C	-0.524995	2.799799	1.696502
C	0.033612	2.612193	-0.596286
C	-2.708938	-1.165019	-0.476021
C	1.534044	1.747387	1.053670
C	0.647406	2.157303	2.043339
C	1.223571	1.976419	-0.279453
C	-3.072721	-2.519087	-0.427813
C	-0.913135	-2.946294	0.514104
C	-2.158635	-3.407681	0.075189
C	-0.661025	-1.592323	0.415381
C	0.071102	-3.921896	1.063486
C	3.586463	0.633452	0.559670
C	3.092704	-0.672295	0.023933
C	3.032041	-1.040463	-1.247317
H	-2.820411	1.291993	1.070888
H	-4.499395	1.567846	0.664591
H	-3.609877	3.673459	1.237403
H	-3.918488	3.686035	-0.491895
H	-2.271412	1.201052	-1.405452
H	-3.975531	1.484556	-1.757609
H	0.890635	1.994618	3.084243
H	1.874007	1.679848	-1.088671
H	-4.043852	-2.838252	-0.778416
H	-2.409347	-4.459483	0.127619
H	0.280546	-1.164729	0.736632
H	4.502065	0.465070	1.129493
H	3.830907	1.344827	-0.233700
H	2.768697	-1.393575	0.763555

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	1.726274
Cl2	C17	1.723079
Cl3	C29	1.713772
Cl4	C29	1.720067
F5	C26	1.337868
F6	C26	1.339162
F7	C26	1.338518
O8	C15	1.343680
O8	C13	1.427165
O9	C14	1.425567
O9	C18	1.328138
O10	C27	1.411334
O10	C19	1.351133
N11	C25	1.327548
N11	C18	1.314475
C12	C13	1.517355
C12	H30	1.091691
C12	H31	1.093971
C12	C14	1.519359
C13	H33	1.092262
C13	H32	1.091295
C14	H34	1.088943
C14	H35	1.091008
C15	C16	1.396458
C15	C17	1.392272
C16	C20	1.381167
C17	C21	1.385855
C18	C22	1.402912
C19	C20	1.390540
C19	C21	1.387828
C20	H36	1.081253
C21	H37	1.079748
C22	H38	1.080687
C22	C24	1.370461
C23	C25	1.380776
C23	C24	1.398855
C23	C26	1.490752
C24	H39	1.082540
C25	H40	1.082864
C27	H41	1.091503
C27	H42	1.093272
C27	C28	1.495255
C28	C29	1.324879
C28	H43	1.082712

Total SCF energy

	Value	Units
Total Energy	-3115.25019846	Eh
Nuclear Repulsion	3733.99594726	Eh
Electronic Energy	-6849.24614572	Eh
One Electron Energy	-11724.87006625	Eh
Two Electron Energy	4875.62392053	Eh
Potential Energy	-6223.00426780	Eh
Kinetic Energy	3107.75406934	Eh
Virial Ratio	2.00241207
Dispersion correction	-0.029994489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.15204	18.82524	-0.32680
y	14.95702	-15.10285	-0.14583
z	4.13337	-4.11396	0.01942
μ [Debye]			0.91096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25019846	Eh
Final Single Point Energy	-3115.28019295
Nuclear Repulsion	3733.99594726	Eh
Dispersion correction	-0.029994489	Eh

Report data

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