pyrazoxyfen_CONF197_water

Title:	pyrazoxyfen_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376672
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_CONF197_water
Cl	0.725904	0.788014	-2.790778
Cl	2.741933	3.414749	1.389217
O	-1.230013	-1.236520	1.307355
O	1.398029	-2.083110	-2.080845
O	-2.413910	0.075317	-1.372248
N	-1.395424	-3.554285	1.124866
N	-0.888494	-4.585019	0.426991
C	0.051953	-2.661840	-0.266841
C	-0.868498	-2.388433	0.740915
C	-0.023893	-4.073661	-0.417213
C	0.904933	-1.759359	-1.012644
C	1.249604	-0.435061	-0.414310
C	0.743246	-4.948396	-1.340030
C	-2.436490	-3.780722	2.100323
C	-2.479335	-0.675994	0.869197
C	-2.204067	0.361863	-0.211102
C	1.289869	0.741585	-1.160207
C	1.673986	-0.381004	0.911428
C	-1.694154	1.692077	0.186019
C	1.736688	1.931686	-0.610330
C	2.136532	0.791293	1.480589
C	2.165370	1.939190	0.705917
C	-1.303519	1.972556	1.496587
C	-1.605522	2.696697	-0.781078
C	-0.830654	3.231460	1.831400
C	-1.145974	3.955792	-0.440303
C	-0.754298	4.224550	0.866106
H	1.816835	-4.786134	-1.244975
H	0.537444	-5.994814	-1.121920
H	0.478112	-4.761814	-2.380409
H	-3.409168	-3.870019	1.619301
H	-2.219222	-4.699425	2.637819
H	-2.462931	-2.961244	2.812736
H	-3.138629	-1.443818	0.460564
H	-2.961621	-0.241155	1.743378
H	1.672521	-1.283307	1.508876
H	1.747451	2.836901	-1.200481
H	2.472924	0.803183	2.507637
H	-1.352230	1.219011	2.270844
H	-1.906096	2.496330	-1.800270
H	-0.522247	3.435472	2.847764
H	-1.089331	4.730518	-1.193248
H	-0.390790	5.208627	1.130762

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	1.725970
Cl2	C22	1.725282
O3	C9	1.333586
O3	C15	1.437699
O4	C11	1.220251
O5	C16	1.214250
N6	C9	1.335770
N6	N7	1.344031
N6	C14	1.444510
N7	C10	1.312137
C8	C11	1.448540
C8	C10	1.421831
C8	C9	1.391960
C10	C13	1.485010
C11	C12	1.493508
C12	C18	1.393055
C12	C17	1.393729
C13	H28	1.089935
C13	H30	1.089724
C13	H29	1.088539
C14	H32	1.086334
C14	H33	1.086175
C14	H31	1.088788
C15	H35	1.088980
C15	H34	1.091423
C15	C16	1.523143
C16	C19	1.478914
C17	C20	1.385046
C18	C21	1.382814
C18	H36	1.082172
C19	C23	1.396013
C19	C24	1.397281
C20	H37	1.080652
C20	C22	1.384316
C21	H38	1.080800
C21	C22	1.385141
C23	C25	1.385836
C23	H39	1.081516
C24	C26	1.382979
C24	H40	1.081316
C25	C27	1.387029
C25	H41	1.081541
C26	C27	1.390088
C26	H42	1.081820
C27	H43	1.081937

Solvation input


CPCM Dielectric	-0.04861232Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.44087327	Eh
Nuclear Repulsion	2904.41571616	Eh
Electronic Energy	-4931.85658943	Eh
One Electron Energy	-8556.56729252	Eh
Two Electron Energy	3624.71070308	Eh
Potential Energy	-4048.93468830	Eh
Kinetic Energy	2021.49381503	Eh
Virial Ratio	2.00294191
Dispersion correction	-0.030973989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.86982	13.36882	-1.50100
y	-14.56004	15.82609	1.26605
z	11.71322	-7.79877	3.91445
μ [Debye]			11.13145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44087327	Eh
Final Single Point Energy	-2027.47184726
CPCM Dielectric	-0.04861232	Eh
Nuclear Repulsion	2904.41571616	Eh
Dispersion correction	-0.030973989	Eh

Report data

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