Pyriproxyfen_CONF9_water

Title:	Pyriproxyfen_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348988
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_CONF9_water
O	2.858566	1.546741	-0.717283
O	2.837936	-0.871270	1.049676
O	-2.616478	1.976762	-0.263633
N	2.160854	-1.569670	-1.043552
C	4.007079	-0.230714	0.525620
C	3.763180	1.257255	0.334546
C	5.121751	-0.453072	1.527954
C	1.522438	1.629363	-0.510550
C	0.746209	1.740032	-1.663963
C	0.897340	1.630381	0.733997
C	-1.245189	1.839541	-0.338854
C	1.962508	-1.503121	0.254418
C	-0.631597	1.839715	-1.580924
C	-0.484285	1.737782	0.812856
C	-3.364498	0.886687	0.087360
C	0.857727	-2.076922	0.894868
C	-4.691014	1.133941	0.425851
C	-2.866375	-0.410636	0.097196
C	-0.069112	-2.731144	0.114758
C	1.246363	-2.197659	-1.784892
C	0.116738	-2.791841	-1.265624
C	-5.515416	0.077928	0.780741
C	-3.705144	-1.456917	0.460801
C	-5.028091	-1.223403	0.805492
H	4.278837	-0.677391	-0.431818
H	3.466453	1.728063	1.275849
H	4.708320	1.713386	0.036723
H	5.318443	-1.516745	1.658344
H	6.041164	0.012308	1.173633
H	4.881341	-0.024057	2.502099
H	1.228948	1.740780	-2.633184
H	1.455417	1.546546	1.655338
H	-1.223717	1.918422	-2.483778
H	-0.962492	1.737816	1.784515
H	0.743470	-2.002494	1.967865
H	-5.070251	2.148107	0.411983
H	-1.840052	-0.619046	-0.174985
H	-0.937494	-3.185864	0.573919
H	1.436321	-2.219703	-2.851469
H	-0.593944	-3.286130	-1.912269
H	-6.545734	0.277523	1.045069
H	-3.310638	-2.465232	0.469825
H	-5.672929	-2.043989	1.089676

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	1.417206
O1	C8	1.354549
O2	C5	1.432425
O2	C12	1.340912
O3	C11	1.380189
O3	C15	1.367843
N4	C12	1.314723
N4	C20	1.334260
C5	C7	1.515457
C5	H25	1.090899
C5	C6	1.519884
C6	H26	1.093507
C6	H27	1.090891
C7	H30	1.091242
C7	H28	1.089536
C7	H29	1.089698
C8	C9	1.394683
C8	C10	1.392712
C9	H31	1.082787
C9	C13	1.383901
C10	H32	1.080439
C10	C14	1.388035
C11	C13	1.385364
C11	C14	1.384112
C12	C16	1.399987
C13	H33	1.082565
C14	H34	1.082960
C15	C17	1.391171
C15	C18	1.389701
C16	H35	1.081627
C16	C19	1.376811
C17	C22	1.385911
C17	H36	1.082841
C18	C23	1.389405
C18	H37	1.082061
C19	C21	1.394159
C19	H38	1.082445
C20	H39	1.083585
C20	C21	1.377949
C21	H40	1.080528
C22	H41	1.082249
C22	C24	1.389806
C23	H42	1.082781
C23	C24	1.386914
C24	H43	1.081637

Solvation input


CPCM Dielectric	-0.03016882Eh
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	-1054.06497636	Eh
Nuclear Repulsion	2029.21560394	Eh
Electronic Energy	-3083.28058029	Eh
One Electron Energy	-5465.96039702	Eh
Two Electron Energy	2382.67981673	Eh
Potential Energy	-2103.53923896	Eh
Kinetic Energy	1049.47426260	Eh
Virial Ratio	2.00437430
Dispersion correction	-0.023796148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07856	-6.51439	0.56417
y	-4.83892	4.00670	-0.83222
z	4.82101	-3.99092	0.83009
μ [Debye]			3.31402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06497636	Eh
Final Single Point Energy	-1054.08877251
CPCM Dielectric	-0.03016882	Eh
Nuclear Repulsion	2029.21560394	Eh
Dispersion correction	-0.023796148	Eh

Report data

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