pyrazoxyfen_CONF146_gas

Title:	pyrazoxyfen_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376800
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_CONF146_gas
Cl	2.408263	-2.267012	-1.095698
Cl	3.105847	2.901619	-2.298270
O	-0.886829	-1.444481	-1.124450
O	1.569792	-1.256368	2.657464
O	-2.796370	-0.209200	0.401172
N	-1.673889	-3.141926	0.174986
N	-1.490206	-3.797062	1.332898
C	-0.013742	-2.099261	1.160199
C	-0.830405	-2.120862	0.028404
C	-0.510080	-3.184374	1.943486
C	1.091222	-1.247161	1.542871
C	1.638098	-0.260242	0.552730
C	-0.038339	-3.661449	3.269707
C	-2.762871	-3.499542	-0.696429
C	-1.035319	-0.048205	-1.180772
C	-2.062673	0.518309	-0.219093
C	2.228274	-0.611048	-0.655566
C	1.581456	1.088454	0.891538
C	-2.118738	1.998605	-0.086135
C	2.697517	0.355397	-1.533998
C	2.028235	2.070864	0.026850
C	2.573679	1.691470	-1.189758
C	-2.997997	2.545450	0.848059
C	-1.329640	2.851145	-0.858091
C	-3.079780	3.916382	1.011539
C	-1.416872	4.224274	-0.697225
C	-2.289590	4.757583	0.239268
H	-0.171915	-2.899923	4.036650
H	-0.599410	-4.549377	3.554618
H	1.022839	-3.907526	3.253339
H	-3.163939	-4.442756	-0.340168
H	-3.544452	-2.741347	-0.666366
H	-2.420654	-3.621653	-1.721871
H	-0.079872	0.457951	-1.046069
H	-1.362562	0.171079	-2.201528
H	1.153255	1.371901	1.843909
H	3.153415	0.067085	-2.470554
H	1.950002	3.115416	0.292640
H	-3.611448	1.885926	1.446749
H	-0.636794	2.462862	-1.592914
H	-3.760059	4.332059	1.742522
H	-0.801709	4.876240	-1.302715
H	-2.354135	5.829956	0.368209

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	1.722884
Cl2	C22	1.725243
O3	C15	1.405279
O3	C9	1.337814
O4	C11	1.213026
O5	C16	1.205118
N6	N7	1.343020
N6	C9	1.332488
N6	C14	1.439839
N7	C10	1.307230
C8	C11	1.446879
C8	C10	1.427361
C8	C9	1.395838
C10	C13	1.486271
C11	C12	1.501153
C12	C18	1.391754
C12	C17	1.389731
C13	H30	1.089459
C13	H28	1.089021
C13	H29	1.088297
C14	H31	1.085095
C14	H33	1.087913
C14	H32	1.089327
C15	H35	1.094128
C15	C16	1.516978
C15	H34	1.089595
C16	C19	1.487312
C17	C20	1.387749
C18	H36	1.081993
C18	C21	1.382905
C19	C24	1.394782
C19	C23	1.394580
C20	H37	1.080789
C20	C22	1.385254
C21	H38	1.080673
C21	C22	1.386212
C23	C25	1.383065
C23	H39	1.081538
C24	C26	1.385269
C24	H40	1.082019
C25	H41	1.081621
C25	C27	1.388676
C26	H42	1.081713
C26	C27	1.386750
C27	H43	1.082024

Total SCF energy

	Value	Units
Total Energy	-2027.42034313	Eh
Nuclear Repulsion	2836.52439644	Eh
Electronic Energy	-4863.94473957	Eh
One Electron Energy	-8419.53275440	Eh
Two Electron Energy	3555.58801483	Eh
Potential Energy	-4048.98532825	Eh
Kinetic Energy	2021.56498512	Eh
Virial Ratio	2.00289645
Dispersion correction	-0.027817661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.41638	21.64640	-0.76998
y	1.54998	0.30758	1.85756
z	9.78078	-11.17537	-1.39459
μ [Debye]			6.22003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42034313	Eh
Final Single Point Energy	-2027.44816079
Nuclear Repulsion	2836.52439644	Eh
Dispersion correction	-0.027817661	Eh

Report data

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