Pyriproxyfen_CONF87_water

Title:	Pyriproxyfen_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348989
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_CONF87_water
O	2.576993	1.882171	-0.941912
O	3.306558	-0.334855	0.723493
O	-2.354211	0.611293	1.182079
N	2.561754	-2.037692	-0.634610
C	4.188369	0.155833	-0.292145
C	3.426949	0.847384	-1.416959
C	5.155061	1.081997	0.415810
C	1.344962	1.527702	-0.467116
C	0.482062	0.682395	-1.157632
C	0.935101	2.081922	0.738909
C	-1.166046	0.932422	0.570915
C	2.445995	-1.331666	0.468785
C	-0.765185	0.374050	-0.634792
C	-0.321196	1.797514	1.250218
C	-3.494477	0.438794	0.442216
C	1.458164	-1.558656	1.433124
C	-4.378128	-0.540121	0.876455
C	-3.802527	1.232675	-0.656206
C	0.535842	-2.550090	1.184054
C	1.658484	-2.993961	-0.859201
C	0.625354	-3.287818	0.004303
C	-5.576189	-0.728096	0.202705
C	-4.999532	1.025040	-1.327031
C	-5.890359	0.047108	-0.905113
H	4.743971	-0.671531	-0.743671
H	4.156367	1.320935	-2.075848
H	2.877925	0.123902	-2.020641
H	5.879580	1.472502	-0.298443
H	4.646619	1.928856	0.878398
H	5.708749	0.550825	1.190280
H	0.767383	0.245771	-2.105606
H	1.601215	2.740182	1.282301
H	-1.410147	-0.306082	-1.176155
H	-0.633264	2.231336	2.191805
H	1.416708	-0.955832	2.330124
H	-4.128204	-1.148554	1.736318
H	-3.123703	2.007245	-0.989539
H	-0.254182	-2.745403	1.897075
H	1.776865	-3.549582	-1.782013
H	-0.084273	-4.067426	-0.232619
H	-6.261970	-1.492415	0.544034
H	-5.236497	1.641159	-2.184424
H	-6.821221	-0.107312	-1.434074

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	1.420873
O1	C8	1.367106
O2	C5	1.431742
O2	C12	1.341297
O3	C15	1.370168
O3	C11	1.374184
N4	C20	1.334462
N4	C12	1.315049
C5	H25	1.094121
C5	C7	1.514422
C5	C6	1.524208
C6	H26	1.091071
C6	H27	1.090544
C7	H29	1.090720
C7	H30	1.090192
C7	H28	1.089761
C8	C10	1.389116
C8	C9	1.391385
C9	C13	1.387106
C9	H31	1.081990
C10	H32	1.082723
C10	C14	1.385860
C11	C13	1.387875
C11	C14	1.386942
C12	C16	1.399030
C13	H33	1.082418
C14	H34	1.082670
C15	C18	1.389846
C15	C17	1.388408
C16	H35	1.081538
C16	C19	1.376828
C17	H36	1.082597
C17	C22	1.387308
C18	H37	1.082530
C18	C23	1.387782
C19	C21	1.394298
C19	H38	1.081982
C20	C21	1.378169
C20	H39	1.083656
C21	H40	1.080505
C22	H41	1.082120
C22	C24	1.388130
C23	H42	1.082071
C23	C24	1.388502
C24	H43	1.081734

Solvation input


CPCM Dielectric	-0.02720689Eh
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	-1054.06342538	Eh
Nuclear Repulsion	2016.66919335	Eh
Electronic Energy	-3070.73261874	Eh
One Electron Energy	-5441.02287526	Eh
Two Electron Energy	2370.29025653	Eh
Potential Energy	-2103.53939551	Eh
Kinetic Energy	1049.47597012	Eh
Virial Ratio	2.00437119
Dispersion correction	-0.023430611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.32518	-5.54911	-0.22393
y	-0.49052	-0.26511	-0.75563
z	-2.90628	2.28717	-0.61912
μ [Debye]			2.54741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06342538	Eh
Final Single Point Energy	-1054.086856
CPCM Dielectric	-0.02720689	Eh
Nuclear Repulsion	2016.66919335	Eh
Dispersion correction	-0.023430611	Eh

Report data

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