Pyriproxyfen_CONF309_water

Title:	Pyriproxyfen_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349049
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_CONF309_water
O	2.107339	1.523606	0.967266
O	3.539551	-0.847925	0.536172
O	-3.054375	2.364628	-0.779698
N	2.707367	-2.555861	-0.767447
C	3.374731	0.073921	-0.545577
C	3.220841	1.440822	0.096524
C	4.578498	0.054358	-1.466812
C	0.860676	1.700644	0.462647
C	-0.168054	1.770053	1.403873
C	0.555347	1.833771	-0.887380
C	-1.773810	2.100552	-0.345479
C	3.241435	-2.143708	0.362691
C	-1.475354	1.976273	1.006649
C	-0.763706	2.025281	-1.285103
C	-4.080606	1.541570	-0.400199
C	3.520467	-2.995255	1.437548
C	-3.900152	0.202657	-0.072530
C	-5.352723	2.102352	-0.397462
C	3.211100	-4.330025	1.297277
C	2.412145	-3.851990	-0.884195
C	2.639964	-4.780627	0.108154
C	-5.005330	-0.566568	0.267784
C	-6.446479	1.318791	-0.062307
C	-6.279878	-0.017719	0.277723
H	2.476870	-0.183345	-1.110771
H	4.092577	1.658119	0.716710
H	3.182632	2.208435	-0.681618
H	4.718050	-0.927287	-1.917065
H	4.439807	0.770247	-2.277219
H	5.491832	0.320420	-0.932551
H	0.064969	1.673741	2.456828
H	1.317098	1.789670	-1.653404
H	-2.256943	2.041756	1.753351
H	-0.993805	2.123058	-2.338346
H	3.965201	-2.608308	2.344422
H	-2.916096	-0.247769	-0.082165
H	-5.481567	3.145231	-0.659107
H	3.413341	-5.019391	2.106323
H	1.971719	-4.153457	-1.827295
H	2.383705	-5.819815	-0.040150
H	-4.860978	-1.608080	0.524384
H	-7.434140	1.761232	-0.061718
H	-7.134210	-0.624477	0.546120

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	1.415956
O1	C8	1.356522
O2	C5	1.430785
O2	C12	1.340904
O3	C11	1.377726
O3	C15	1.369158
N4	C12	1.316173
N4	C20	1.334442
C5	C6	1.518023
C5	H25	1.091689
C5	C7	1.515952
C6	H26	1.091683
C6	H27	1.093707
C7	H28	1.088958
C7	H29	1.090180
C7	H30	1.091056
C8	C9	1.396069
C8	C10	1.390511
C9	C13	1.381791
C9	H31	1.082723
C10	H32	1.081204
C10	C14	1.390957
C11	C13	1.390241
C11	C14	1.381618
C12	C16	1.399396
C13	H33	1.082928
C14	H34	1.082509
C15	C17	1.390187
C15	C18	1.390239
C16	H35	1.081636
C16	C19	1.377314
C17	H36	1.082286
C17	C22	1.388863
C18	H37	1.082892
C18	C23	1.386578
C19	H38	1.081981
C19	C21	1.394006
C20	C21	1.378051
C20	H39	1.083649
C21	H40	1.080544
C22	C24	1.387734
C22	H41	1.082325
C23	H42	1.082233
C23	C24	1.389113
C24	H43	1.081700

Solvation input


CPCM Dielectric	-0.02992527Eh
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	-1054.06782712	Eh
Nuclear Repulsion	1879.02107078	Eh
Electronic Energy	-2933.08889791	Eh
One Electron Energy	-5165.42921073	Eh
Two Electron Energy	2232.34031282	Eh
Potential Energy	-2103.52265568	Eh
Kinetic Energy	1049.45482856	Eh
Virial Ratio	2.00439561
Dispersion correction	-0.017983148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.41572	-5.62521	0.79051
y	-3.58323	2.72471	-0.85851
z	-3.05329	2.91023	-0.14306
μ [Debye]			2.98855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06782712	Eh
Final Single Point Energy	-1054.08581027
CPCM Dielectric	-0.02992527	Eh
Nuclear Repulsion	1879.02107078	Eh
Dispersion correction	-0.017983148	Eh

Report data

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