pyrazoxyfen_CONF184_gas

Title:	pyrazoxyfen_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376790
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_CONF184_gas
Cl	2.155283	-2.363611	-1.144443
Cl	3.503107	2.625347	-2.493567
O	-0.937010	-1.164625	-1.041115
O	1.563129	-1.092024	2.671019
O	-3.156686	-0.137048	0.148836
N	-1.720454	-2.929645	0.194727
N	-1.524029	-3.616411	1.332316
C	-0.049815	-1.915618	1.194154
C	-0.876891	-1.906652	0.071086
C	-0.541895	-3.016928	1.954607
C	1.104450	-1.114059	1.548433
C	1.746425	-0.243203	0.505582
C	-0.058490	-3.525132	3.264996
C	-2.778523	-3.305678	-0.708598
C	-1.076899	0.229862	-0.938010
C	-2.332742	0.667189	-0.206108
C	2.204273	-0.691777	-0.728998
C	1.921345	1.103445	0.818371
C	-2.486711	2.122289	0.060023
C	2.752570	0.185650	-1.653927
C	2.453429	1.998557	-0.091383
C	2.854033	1.528109	-1.332894
C	-3.608542	2.549635	0.769679
C	-1.553908	3.065725	-0.369882
C	-3.790678	3.892091	1.046293
C	-1.740493	4.410861	-0.095697
C	-2.857171	4.824895	0.614212
H	-0.615534	-4.420114	3.534704
H	1.002795	-3.769766	3.233694
H	-0.186310	-2.781415	4.050242
H	-2.394909	-3.459646	-1.715409
H	-3.195369	-4.237475	-0.340782
H	-3.554386	-2.543820	-0.732428
H	-0.205579	0.688190	-0.467474
H	-1.111167	0.603063	-1.964695
H	1.607531	1.456257	1.792091
H	3.104959	-0.179865	-2.607925
H	2.563963	3.043537	0.161939
H	-4.332415	1.819562	1.105297
H	-0.670241	2.769256	-0.920381
H	-4.661410	4.214148	1.601343
H	-1.012092	5.134924	-0.434764
H	-2.999976	5.874966	0.832340

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	1.723376
Cl2	C22	1.724062
O3	C9	1.338361
O3	C15	1.405273
O4	C11	1.212877
O5	C16	1.204851
N6	C9	1.331691
N6	C14	1.441148
N6	N7	1.343257
N7	C10	1.308133
C8	C9	1.394782
C8	C11	1.449254
C8	C10	1.425944
C10	C13	1.486294
C11	C12	1.502684
C12	C18	1.393519
C12	C17	1.391054
C13	H29	1.089565
C13	H30	1.089066
C13	H28	1.088133
C14	H32	1.085032
C14	H33	1.087639
C14	H31	1.088363
C15	C16	1.517919
C15	H35	1.092948
C15	H34	1.091177
C16	C19	1.487228
C17	C20	1.387805
C18	C21	1.382748
C18	H36	1.082167
C19	C23	1.394540
C19	C24	1.394637
C20	C22	1.384035
C20	H37	1.080690
C21	H38	1.080913
C21	C22	1.386778
C23	C25	1.382706
C23	H39	1.081498
C24	C26	1.385418
C24	H40	1.082502
C25	H41	1.081654
C25	C27	1.388615
C26	H42	1.081574
C26	C27	1.386494
C27	H43	1.081953

Total SCF energy

	Value	Units
Total Energy	-2027.42243506	Eh
Nuclear Repulsion	2800.38528042	Eh
Electronic Energy	-4827.80771547	Eh
One Electron Energy	-8347.24278538	Eh
Two Electron Energy	3519.43506991	Eh
Potential Energy	-4048.98713207	Eh
Kinetic Energy	2021.56469701	Eh
Virial Ratio	2.00289763
Dispersion correction	-0.026160729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.07111	22.44175	-0.62936
y	3.09979	-1.22107	1.87872
z	11.70367	-12.85185	-1.14818
μ [Debye]			5.82067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42243506	Eh
Final Single Point Energy	-2027.44859578
Nuclear Repulsion	2800.38528042	Eh
Dispersion correction	-0.026160729	Eh

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