pyrazoxyfen_CONF208_water

Title:	pyrazoxyfen_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376670
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_CONF208_water
Cl	1.124584	1.084053	-2.587706
Cl	3.906097	2.410535	1.777091
O	-0.771339	-1.235910	1.220332
O	1.439994	-2.023748	-2.551430
O	-3.068816	0.015137	1.765077
N	-1.556982	-3.298769	0.576896
N	-1.385254	-4.260427	-0.352263
C	-0.021785	-2.523755	-0.794260
C	-0.761921	-2.250845	0.361728
C	-0.493472	-3.806299	-1.196157
C	1.041098	-1.774831	-1.425122
C	1.718278	-0.703285	-0.630009
C	-0.075148	-4.619577	-2.366047
C	-2.413058	-3.548319	1.713317
C	-0.922961	0.086504	0.732886
C	-2.255785	0.672483	1.152007
C	1.858709	0.599739	-1.099338
C	2.274974	-1.020582	0.604901
C	-2.519638	2.075737	0.749053
C	2.518165	1.567994	-0.361531
C	2.960426	-0.078344	1.352275
C	3.070807	1.211205	0.858309
C	-1.539455	2.865825	0.144202
C	-3.786483	2.618172	0.977040
C	-1.820537	4.173359	-0.218602
C	-4.065561	3.922656	0.608513
C	-3.082557	4.703010	0.011392
H	-0.556028	-5.595727	-2.334478
H	-0.346640	-4.138027	-3.305524
H	1.004006	-4.772964	-2.381418
H	-2.780672	-2.612561	2.120573
H	-3.260372	-4.144350	1.385031
H	-1.873651	-4.089315	2.490064
H	-0.109576	0.691740	1.140413
H	-0.867018	0.133394	-0.357668
H	2.183222	-2.029211	0.987248
H	2.596579	2.580935	-0.731177
H	3.396489	-0.349795	2.303523
H	-0.545935	2.481588	-0.047370
H	-4.559754	2.018514	1.438582
H	-1.052101	4.777865	-0.681372
H	-5.051078	4.332614	0.785016
H	-3.301096	5.723458	-0.274903

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	1.728797
Cl2	C22	1.726344
O3	C9	1.329429
O3	C15	1.417523
O4	C11	1.220511
O5	C16	1.212014
N6	C9	1.332878
N6	N7	1.348189
N6	C14	1.444505
N7	C10	1.309070
C8	C9	1.399496
C8	C11	1.445197
C8	C10	1.424405
C10	C13	1.484944
C11	C12	1.496325
C12	C17	1.392071
C12	C18	1.391255
C13	H30	1.090109
C13	H29	1.090053
C13	H28	1.088628
C14	H32	1.086722
C14	H33	1.089483
C14	H31	1.084731
C15	C16	1.515075
C15	H35	1.092994
C15	H34	1.092696
C16	C19	1.483615
C17	C20	1.384471
C18	H36	1.082562
C18	C21	1.384278
C19	C24	1.396821
C19	C23	1.396726
C20	C22	1.385901
C20	H37	1.081127
C21	C22	1.385324
C21	H38	1.081069
C23	C25	1.385741
C23	H39	1.082322
C24	C26	1.383971
C24	H40	1.081924
C25	H41	1.081701
C25	C27	1.387848
C26	H42	1.081879
C26	C27	1.389893
C27	H43	1.082145

Solvation input


CPCM Dielectric	-0.04384753Eh
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	-2027.44536115	Eh
Nuclear Repulsion	2760.70431186	Eh
Electronic Energy	-4788.14967301	Eh
One Electron Energy	-8267.25610675	Eh
Two Electron Energy	3479.10643373	Eh
Potential Energy	-4048.89894203	Eh
Kinetic Energy	2021.45358088	Eh
Virial Ratio	2.00296409
Dispersion correction	-0.025573879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.48942	20.30489	-0.18453
y	-9.80618	11.80486	1.99868
z	3.53633	-2.03565	1.50067
μ [Debye]			6.37014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44536115	Eh
Final Single Point Energy	-2027.47093503
CPCM Dielectric	-0.04384753	Eh
Nuclear Repulsion	2760.70431186	Eh
Dispersion correction	-0.025573879	Eh

Report data

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