Pyridalyl_CONF22_gas

Title:	Pyridalyl_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352064
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_CONF22_gas
Cl	0.173892	3.670468	-1.074427
Cl	-2.165354	1.227206	3.098597
Cl	3.023760	-1.148566	-3.512201
Cl	4.256282	1.112066	-2.221068
F	0.849774	-3.645407	-0.244238
F	0.651860	-3.259080	1.865499
F	-0.502887	-4.819139	0.947648
O	-1.943897	3.227550	0.866980
O	-4.137312	0.006340	-0.207925
O	2.237290	-0.326368	1.339109
N	-2.142113	-0.923088	-0.853955
C	-2.998288	2.024361	-1.027089
C	-3.166198	2.729322	0.317664
C	-4.051805	0.954667	-1.269545
C	-0.928683	2.350531	0.980728
C	0.165717	2.438550	0.127662
C	-0.888660	1.339710	1.943752
C	-3.133901	-0.840070	0.004713
C	1.241480	0.566078	1.158744
C	1.247100	1.573058	0.203122
C	0.163944	0.451112	2.032903
C	-3.208067	-1.622569	1.166311
C	-1.135737	-2.612071	0.493527
C	-2.195313	-2.514862	1.401014
C	-1.161637	-1.786943	-0.613406
C	-0.033388	-3.579804	0.760225
C	3.360235	-0.295444	0.487528
C	3.049323	-0.871493	-0.857953
C	3.399037	-0.367016	-2.031681
H	-3.047409	2.742642	-1.848480
H	-2.019679	1.551431	-1.102542
H	-3.649908	2.069631	1.040805
H	-3.799149	3.610752	0.216564
H	-3.855205	0.450781	-2.218164
H	-5.052023	1.386784	-1.317225
H	2.058576	1.708287	-0.496393
H	0.164990	-0.323621	2.786975
H	-4.039092	-1.512618	1.847734
H	-2.224430	-3.133746	2.288764
H	-0.370191	-1.809531	-1.352970
H	4.100954	-0.927261	0.981285
H	3.789877	0.707915	0.418454
H	2.514040	-1.812270	-0.858568

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	1.721252
Cl2	C17	1.725187
Cl3	C29	1.715690
Cl4	C29	1.720006
F5	C26	1.339113
F6	C26	1.339425
F7	C26	1.338472
O8	C13	1.429685
O8	C15	1.346388
O9	C14	1.426069
O9	C18	1.329834
O10	C19	1.349307
O10	C27	1.409664
N11	C18	1.314476
N11	C25	1.328700
C12	C14	1.520831
C12	C13	1.527588
C12	H30	1.092256
C12	H31	1.089510
C13	H32	1.091834
C13	H33	1.089847
C14	H35	1.090612
C14	H34	1.091985
C15	C17	1.396702
C15	C16	1.390389
C16	C20	1.387141
C17	C21	1.380409
C18	C22	1.402539
C19	C21	1.392284
C19	C20	1.388256
C20	H36	1.079862
C21	H37	1.081128
C22	H38	1.080291
C22	C24	1.370016
C23	C24	1.398458
C23	C25	1.380872
C23	C26	1.490909
C24	H39	1.082573
C25	H40	1.083444
C27	H42	1.093660
C27	H41	1.091629
C27	C28	1.496268
C28	C29	1.324551
C28	H43	1.082400

Total SCF energy

	Value	Units
Total Energy	-3115.24917988	Eh
Nuclear Repulsion	3781.59800318	Eh
Electronic Energy	-6896.84718306	Eh
One Electron Energy	-11819.98921045	Eh
Two Electron Energy	4923.14202739	Eh
Potential Energy	-6222.99754684	Eh
Kinetic Energy	3107.74836696	Eh
Virial Ratio	2.00241358
Dispersion correction	-0.031874117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.32113	21.99064	-0.33049
y	8.92487	-9.15852	-0.23365
z	2.97414	-3.09568	-0.12154
μ [Debye]			1.07415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.24917988	Eh
Final Single Point Energy	-3115.281054
Nuclear Repulsion	3781.59800318	Eh
Dispersion correction	-0.031874117	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License