pyrifenox_Z_CONF20_gas

Title:	pyrifenox_Z_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212923
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF20_gas
Cl	-1.076669	-1.506015	2.393164
Cl	-4.301237	1.051070	-1.040597
O	0.771639	-2.882966	-0.865840
N	1.616537	-2.175972	-0.072411
N	3.759223	2.159521	-1.102109
C	1.980401	-0.210177	1.208606
C	1.115969	-1.089948	0.349282
C	-0.236726	-0.596523	-0.003663
C	2.328471	1.060227	0.480732
C	-1.305467	-0.714143	0.875122
C	-0.459317	0.039529	-1.220060
C	1.568946	2.216310	0.599258
C	3.412099	1.098020	-0.392836
C	-2.560944	-0.213371	0.569467
C	-1.701595	0.550724	-1.550656
C	-2.745155	0.418564	-0.648349
C	1.920152	3.334955	-0.138851
C	3.023614	3.254738	-0.974453
C	1.400631	-4.069195	-1.295388
H	1.456678	0.021505	2.139621
H	2.883657	-0.762033	1.472100
H	0.362012	0.143165	-1.916361
H	0.710693	2.241545	1.260543
H	4.029279	0.212799	-0.519674
H	-3.379131	-0.319322	1.267273
H	-1.857508	1.045977	-2.498392
H	1.351294	4.252132	-0.069124
H	3.328989	4.110729	-1.566095
H	1.664686	-4.717007	-0.456244
H	2.300704	-3.864379	-1.880147
H	0.677102	-4.582417	-1.925879

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	C10	1.727386
Cl2	C16	1.724910
O3	C19	1.409710
O3	N4	1.357653
N4	C7	1.268007
N5	C18	1.325487
N5	C13	1.323007
C6	C9	1.504952
C6	C7	1.503222
C6	H20	1.093047
C6	H21	1.090800
C7	C8	1.482505
C8	C11	1.390586
C8	C10	1.388634
C9	C13	1.392408
C9	C12	1.388328
C10	C14	1.385792
C11	C15	1.383426
C11	H22	1.081738
C12	C17	1.385466
C12	H23	1.083759
C13	H24	1.086561
C14	C16	1.384323
C14	H25	1.080550
C15	C16	1.385872
C15	H26	1.080642
C17	C18	1.386468
C17	H27	1.081515
C18	H28	1.084442
C19	H30	1.092714
C19	H29	1.092496
C19	H31	1.088306

Total SCF energy

	Value	Units
Total Energy	-1645.84615612	Eh
Nuclear Repulsion	1620.33750488	Eh
Electronic Energy	-3266.18366100	Eh
One Electron Energy	-5475.91411995	Eh
Two Electron Energy	2209.73045895	Eh
Potential Energy	-3287.33243606	Eh
Kinetic Energy	1641.48627995	Eh
Virial Ratio	2.00265605
Dispersion correction	-0.015876020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.84660	-20.19121	-0.34461
y	-1.40433	1.43281	0.02849
z	-5.86387	5.95615	0.09228
μ [Debye]			0.90968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84615612	Eh
Final Single Point Energy	-1645.86203214
Nuclear Repulsion	1620.33750488	Eh
Dispersion correction	-0.015876020	Eh

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