Pyriproxyfen_CONF208_water

Title:	Pyriproxyfen_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349073
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF208_water
O	1.596625	0.971283	-0.550383
O	4.556612	-0.901145	0.328451
O	-3.589110	2.104443	0.916816
N	3.402930	-2.791491	-0.315030
C	3.715807	-0.084070	-0.492324
C	2.443044	0.209514	0.290528
C	4.509980	1.160204	-0.825908
C	0.332379	1.217727	-0.137091
C	-0.489838	1.901366	-1.034025
C	-0.175835	0.835524	1.099108
C	-2.307975	1.787439	0.524769
C	4.367194	-2.230326	0.381237
C	-1.800086	2.191313	-0.705265
C	-1.500412	1.112632	1.419154
C	-4.649560	1.774044	0.117423
C	5.246697	-2.948536	1.198278
C	-4.625060	0.717905	-0.785909
C	-5.801713	2.533824	0.282077
C	5.086512	-4.314735	1.267727
C	3.262251	-4.116317	-0.235094
C	4.069307	-4.924696	0.535599
C	-5.764550	0.435897	-1.528382
C	-6.933190	2.233618	-0.460434
C	-6.920708	1.187383	-1.373758
H	3.460477	-0.618142	-1.410440
H	1.953935	-0.726190	0.577258
H	2.683075	0.763531	1.205757
H	5.425888	0.902113	-1.357787
H	3.932783	1.817159	-1.474898
H	4.775861	1.719896	0.072084
H	-0.094808	2.210406	-1.993534
H	0.430628	0.315595	1.827616
H	-2.419728	2.730281	-1.410911
H	-1.892877	0.804326	2.379653
H	6.024659	-2.441544	1.752581
H	-3.738298	0.111349	-0.915974
H	-5.809800	3.353051	0.989872
H	5.747672	-4.904800	1.888591
H	2.456403	-4.543314	-0.819996
H	3.910522	-5.992987	0.566177
H	-5.742346	-0.386583	-2.231421
H	-7.826756	2.829127	-0.326826
H	-7.802885	0.959302	-1.956468

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.415574
O1	C8	1.352724
O2	C5	1.431166
O2	C12	1.343647
O3	C15	1.368483
O3	C11	1.376771
N4	C12	1.315104
N4	C20	1.334670
C5	C6	1.522818
C5	H25	1.092412
C5	C7	1.513343
C6	H27	1.096446
C6	H26	1.094067
C7	H29	1.089006
C7	H28	1.090135
C7	H30	1.091026
C8	C10	1.390161
C8	C9	1.395670
C9	C13	1.381630
C9	H31	1.082687
C10	H32	1.081132
C10	C14	1.390584
C11	C13	1.390701
C11	C14	1.381104
C12	C16	1.398895
C13	H33	1.082765
C14	H34	1.082423
C15	C18	1.389904
C15	C17	1.389978
C16	C19	1.377310
C16	H35	1.081442
C17	C22	1.388968
C17	H36	1.082208
C18	H37	1.082669
C18	C23	1.386249
C19	H38	1.082027
C19	C21	1.393833
C20	H39	1.083433
C20	C21	1.377964
C21	H40	1.080460
C22	H41	1.082234
C22	C24	1.387567
C23	H42	1.082101
C23	C24	1.388857
C24	H43	1.081577

Solvation input


CPCM Dielectric	-0.02576674Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06747870	Eh
Nuclear Repulsion	1825.82013699	Eh
Electronic Energy	-2879.88761569	Eh
One Electron Energy	-5058.68444057	Eh
Two Electron Energy	2178.79682488	Eh
Potential Energy	-2103.53265374	Eh
Kinetic Energy	1049.46517505	Eh
Virial Ratio	2.00438538
Dispersion correction	-0.017267147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.25435	-4.53370	0.72065
y	-1.16566	0.11603	-1.04963
z	-2.38314	2.58451	0.20137
μ [Debye]			3.27646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0674787	Eh
Final Single Point Energy	-1054.08474584
CPCM Dielectric	-0.02576674	Eh
Nuclear Repulsion	1825.82013699	Eh
Dispersion correction	-0.017267147	Eh

Report data

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