pyrazoxyfen_CONF15_water

Title:	pyrazoxyfen_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376688
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_CONF15_water
Cl	0.693176	0.602981	-1.398696
Cl	5.962361	1.023720	-0.553957
O	-2.539315	-1.637218	1.347925
O	0.155029	-0.268571	2.401180
O	-2.741146	-0.295930	-0.967799
N	-1.655563	-3.234352	-0.010946
N	-0.507292	-3.652946	-0.580163
C	-0.126208	-1.793582	0.635377
C	-1.479523	-2.137123	0.719495
C	0.415840	-2.794672	-0.224810
C	0.570314	-0.760813	1.362029
C	1.900431	-0.310584	0.848926
C	1.815065	-2.992056	-0.690027
C	-2.905881	-3.911452	-0.263394
C	-2.739412	-0.237763	1.403410
C	-2.798780	0.391970	0.028826
C	2.061313	0.312003	-0.382950
C	3.019819	-0.473695	1.657775
C	-2.905821	1.867389	-0.037972
C	3.304523	0.734228	-0.824502
C	4.275712	-0.075826	1.235875
C	4.403217	0.520468	-0.008491
C	-2.684529	2.504146	-1.260475
C	-3.212239	2.633919	1.087213
C	-2.756647	3.883060	-1.351501
C	-3.297388	4.013465	0.989141
C	-3.064916	4.639541	-0.227470
H	2.128144	-2.212803	-1.385387
H	2.524642	-2.996154	0.136781
H	1.895652	-3.946074	-1.208620
H	-2.712872	-4.719005	-0.961604
H	-3.319813	-4.330938	0.651165
H	-3.629859	-3.229654	-0.705745
H	-3.698728	-0.100251	1.906367
H	-1.982306	0.254033	2.013918
H	2.912126	-0.942126	2.627395
H	3.410665	1.221838	-1.783705
H	5.137486	-0.227389	1.870321
H	-2.442866	1.923374	-2.140492
H	-3.395309	2.169848	2.047444
H	-2.571706	4.370352	-2.299352
H	-3.542413	4.599155	1.864551
H	-3.122826	5.717460	-0.300567

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	1.728643
Cl2	C22	1.726767
O3	C15	1.414776
O3	C9	1.329657
O4	C11	1.222538
O5	C16	1.212349
N6	N7	1.348242
N6	C9	1.329829
N6	C14	1.444122
N7	C10	1.309612
C8	C11	1.442143
C8	C9	1.398770
C8	C10	1.426856
C10	C13	1.487689
C11	C12	1.495056
C12	C18	1.390637
C12	C17	1.389610
C13	H29	1.089554
C13	H28	1.090312
C13	H30	1.088845
C14	H32	1.087992
C14	H33	1.088424
C14	H31	1.084846
C15	H34	1.091862
C15	H35	1.089859
C15	C16	1.513132
C16	C19	1.480804
C17	C20	1.385212
C18	C21	1.383317
C18	H36	1.082215
C19	C24	1.395529
C19	C23	1.396046
C20	C22	1.385170
C20	H37	1.081249
C21	C22	1.385738
C21	H38	1.080809
C23	H39	1.081724
C23	C25	1.383796
C24	C26	1.385646
C24	H40	1.082091
C25	C27	1.389510
C25	H41	1.081702
C26	C27	1.387860
C26	H42	1.081394
C27	H43	1.081946

Solvation input


CPCM Dielectric	-0.03930933Eh
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	-2027.44523362	Eh
Nuclear Repulsion	2777.93079868	Eh
Electronic Energy	-4805.37603230	Eh
One Electron Energy	-8304.29362975	Eh
Two Electron Energy	3498.91759745	Eh
Potential Energy	-4048.94513033	Eh
Kinetic Energy	2021.49989671	Eh
Virial Ratio	2.00294105
Dispersion correction	-0.025697429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.78804	21.03795	-0.75009
y	-4.41958	5.55402	1.13444
z	4.05634	-3.36045	0.69589
μ [Debye]			3.88309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44523362	Eh
Final Single Point Energy	-2027.47093105
CPCM Dielectric	-0.03930933	Eh
Nuclear Repulsion	2777.93079868	Eh
Dispersion correction	-0.025697429	Eh

Report data

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