pyrazoxyfen_CONF118_water

Title:	pyrazoxyfen_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376693
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_CONF118_water
Cl	0.370312	1.809247	-1.960992
Cl	4.377076	2.099564	1.552136
O	-0.442866	-1.636823	1.724142
O	0.366817	-1.159274	-2.676600
O	-2.789155	-0.627637	0.789689
N	-1.328348	-3.499056	0.776426
N	-1.474779	-4.163323	-0.385204
C	-0.330619	-2.249889	-0.731961
C	-0.661429	-2.357111	0.623857
C	-0.903953	-3.424490	-1.303119
C	0.431387	-1.258738	-1.461641
C	1.378572	-0.388378	-0.704436
C	-0.882062	-3.872264	-2.719545
C	-1.921696	-3.988981	1.998583
C	-0.656772	-0.236593	1.749337
C	-1.923069	0.186158	1.031977
C	1.455683	0.990860	-0.898995
C	2.264987	-0.978013	0.193133
C	-2.031461	1.602321	0.623834
C	2.364551	1.764106	-0.195391
C	3.199197	-0.229865	0.886944
C	3.232841	1.140039	0.686457
C	-2.980347	1.952007	-0.337578
C	-1.186267	2.583350	1.143133
C	-3.064839	3.257007	-0.789454
C	-1.286711	3.892459	0.702817
C	-2.217602	4.228451	-0.270512
H	-1.443721	-3.195896	-3.363530
H	0.133965	-3.923951	-3.111296
H	-1.326508	-4.862666	-2.801463
H	-2.458306	-4.902531	1.765057
H	-1.162297	-4.210702	2.745689
H	-2.623479	-3.262545	2.404478
H	-0.752887	0.031361	2.804948
H	0.212002	0.295097	1.366729
H	2.234057	-2.049165	0.345406
H	2.395346	2.835597	-0.336455
H	3.883780	-0.710112	1.571706
H	-3.637277	1.198403	-0.751558
H	-0.449687	2.342163	1.898316
H	-3.788855	3.517702	-1.549811
H	-0.632040	4.648947	1.113941
H	-2.282893	5.248054	-0.627076

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	1.725000
Cl2	C22	1.726083
O3	C15	1.416698
O3	C9	1.333121
O4	C11	1.220732
O5	C16	1.212877
N6	C14	1.444215
N6	N7	1.346134
N6	C9	1.331201
N7	C10	1.309307
C8	C11	1.447573
C8	C9	1.399705
C8	C10	1.426401
C10	C13	1.485679
C11	C12	1.492664
C12	C18	1.392491
C12	C17	1.395026
C13	H30	1.088641
C13	H28	1.089794
C13	H29	1.090161
C14	H32	1.088124
C14	H33	1.088558
C14	H31	1.084923
C15	H34	1.093322
C15	H35	1.088049
C15	C16	1.515530
C16	C19	1.477785
C17	C20	1.385283
C18	H36	1.082363
C18	C21	1.383419
C19	C24	1.395150
C19	C23	1.395342
C20	H37	1.081175
C20	C22	1.386017
C21	C22	1.384906
C21	H38	1.080828
C23	C25	1.383602
C23	H39	1.082061
C24	C26	1.384823
C24	H40	1.082138
C25	C27	1.389538
C25	H41	1.081806
C26	C27	1.388099
C26	H42	1.081615
C27	H43	1.082123

Solvation input


CPCM Dielectric	-0.04606811Eh
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	-2027.44126426	Eh
Nuclear Repulsion	2862.25811834	Eh
Electronic Energy	-4889.69938259	Eh
One Electron Energy	-8471.65717278	Eh
Two Electron Energy	3581.95779019	Eh
Potential Energy	-4048.93470280	Eh
Kinetic Energy	2021.49343855	Eh
Virial Ratio	2.00294229
Dispersion correction	-0.028525557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.48868	18.29664	0.80795
y	-11.93122	13.55124	1.62003
z	3.97409	-1.06093	2.91316
μ [Debye]			8.71795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44126426	Eh
Final Single Point Energy	-2027.46978981
CPCM Dielectric	-0.04606811	Eh
Nuclear Repulsion	2862.25811834	Eh
Dispersion correction	-0.028525557	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License