pyrazoxyfen_CONF23_gas

Title:	pyrazoxyfen_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376778
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF23_gas
Cl	0.619557	0.734388	-1.337811
Cl	5.899311	1.120492	-0.520639
O	-2.554511	-1.765064	1.347208
O	0.077716	-0.274561	2.342228
O	-3.095388	-0.392124	-0.911913
N	-1.661422	-3.256070	-0.122924
N	-0.521563	-3.609083	-0.742894
C	-0.158784	-1.811688	0.572461
C	-1.498450	-2.201586	0.670822
C	0.385353	-2.749637	-0.359495
C	0.513530	-0.776535	1.321945
C	1.851432	-0.312915	0.828573
C	1.771822	-2.882676	-0.888463
C	-2.899706	-3.929649	-0.420111
C	-2.765709	-0.374116	1.437561
C	-2.887111	0.276670	0.069522
C	1.999460	0.388998	-0.359867
C	2.977370	-0.521609	1.615298
C	-2.824050	1.759199	0.010972
C	3.239264	0.841868	-0.782539
C	4.228931	-0.096631	1.207867
C	4.348217	0.580831	0.004434
C	-2.092383	2.514208	0.926302
C	-3.497982	2.406957	-1.024857
C	-2.052387	3.895471	0.815717
C	-3.468168	3.785734	-1.123075
C	-2.745248	4.532553	-0.201658
H	1.852731	-3.818793	-1.436830
H	2.020994	-2.072484	-1.573344
H	2.520962	-2.882946	-0.098446
H	-3.626550	-3.223372	-0.817332
H	-2.683193	-4.685848	-1.167391
H	-3.312254	-4.410129	0.465524
H	-3.726721	-0.248549	1.944325
H	-2.008940	0.091514	2.065741
H	2.871219	-1.039982	2.559177
H	3.335010	1.391707	-1.708032
H	5.100204	-0.281180	1.819889
H	-1.515880	2.038000	1.708006
H	-4.051105	1.820821	-1.746529
H	-1.471696	4.472764	1.522367
H	-4.003896	4.281267	-1.921698
H	-2.717079	5.611278	-0.282211

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	C17	1.726210
Cl2	C22	1.724189
O3	C9	1.327898
O3	C15	1.409789
O4	C11	1.217739
O5	C16	1.205769
N6	C9	1.329861
N6	C14	1.440617
N6	N7	1.344715
N7	C10	1.306958
C8	C9	1.398714
C8	C11	1.444048
C8	C10	1.429817
C10	C13	1.489900
C11	C12	1.499447
C12	C17	1.388158
C12	C18	1.389326
C13	H30	1.088732
C13	H29	1.089752
C13	H28	1.087919
C14	H33	1.088764
C14	H32	1.084962
C14	H31	1.088538
C15	C16	1.519800
C15	H34	1.093673
C15	H35	1.088173
C16	C19	1.485024
C17	C20	1.385950
C18	H36	1.082075
C18	C21	1.383117
C19	C23	1.393989
C19	C24	1.395248
C20	C22	1.384646
C20	H37	1.080753
C21	C22	1.386158
C21	H38	1.080623
C23	C25	1.386260
C23	H39	1.081754
C24	C26	1.382592
C24	H40	1.081809
C25	C27	1.385995
C25	H41	1.081584
C26	C27	1.389014
C26	H42	1.081830
C27	H43	1.082095

Total SCF energy

	Value	Units
Total Energy	-2027.42639632	Eh
Nuclear Repulsion	2795.28363007	Eh
Electronic Energy	-4822.71002639	Eh
One Electron Energy	-8337.77226984	Eh
Two Electron Energy	3515.06224345	Eh
Potential Energy	-4048.99443797	Eh
Kinetic Energy	2021.56804165	Eh
Virial Ratio	2.00289793
Dispersion correction	-0.026545189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.56537	20.09280	-0.47257
y	-5.08112	5.74404	0.66292
z	3.17756	-2.85609	0.32147
μ [Debye]			2.22481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42639632	Eh
Final Single Point Energy	-2027.45294151
Nuclear Repulsion	2795.28363007	Eh
Dispersion correction	-0.026545189	Eh

Report data

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