Pyriproxyfen_CONF300_water

Title:	Pyriproxyfen_CONF300_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349053
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_CONF300_water
O	2.316009	1.686153	0.416616
O	3.607460	-0.815520	0.157016
O	-3.157642	2.349899	0.426881
N	2.281524	-2.684159	-0.088145
C	2.988489	-0.198865	-0.979409
C	3.059723	1.294348	-0.724640
C	3.718774	-0.565519	-2.255558
C	0.966053	1.799316	0.333094
C	0.230009	1.699864	-0.844996
C	0.299240	2.056807	1.529259
C	-1.801056	2.120993	0.371389
C	3.253459	-2.052049	0.533750
C	-1.147721	1.871155	-0.823736
C	-1.076356	2.209379	1.550403
C	-4.020132	1.476171	-0.180814
C	3.963280	-2.599322	1.609302
C	-5.226767	2.003449	-0.623746
C	-3.749805	0.119549	-0.319284
C	3.614101	-3.861828	2.033945
C	1.956197	-3.906395	0.338397
C	2.582238	-4.541956	1.388507
C	-6.165623	1.167405	-1.209867
C	-4.695972	-0.702121	-0.916912
C	-5.903882	-0.187184	-1.367024
H	1.947197	-0.520328	-1.049618
H	4.090144	1.590104	-0.520181
H	2.746352	1.838368	-1.619676
H	3.220076	-0.110743	-3.111962
H	4.752702	-0.216262	-2.239347
H	3.723094	-1.643577	-2.413248
H	0.699942	1.499925	-1.797783
H	0.862505	2.133922	2.450657
H	-1.699007	1.805028	-1.753342
H	-1.582491	2.405035	2.487133
H	4.757757	-2.041657	2.086666
H	-5.429009	3.060703	-0.506961
H	-2.818291	-0.303501	0.033567
H	4.139911	-4.317612	2.862701
H	1.150969	-4.395498	-0.196864
H	2.279417	-5.533778	1.692188
H	-7.103582	1.583528	-1.553456
H	-4.481783	-1.757355	-1.025821
H	-6.634169	-0.834900	-1.833047

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	C8	1.357263
O1	C6	1.417423
O2	C5	1.433475
O2	C12	1.340242
O3	C11	1.376882
O3	C15	1.369884
N4	C12	1.315665
N4	C20	1.334780
C5	C6	1.516465
C5	H25	1.092042
C5	C7	1.515357
C6	H26	1.091349
C6	H27	1.093274
C7	H30	1.089538
C7	H28	1.090389
C7	H29	1.091444
C8	C9	1.392676
C8	C10	1.393468
C9	C13	1.388500
C9	H31	1.081025
C10	H32	1.082677
C10	C14	1.384193
C11	C13	1.384771
C11	C14	1.386750
C12	C16	1.400059
C13	H33	1.082800
C14	H34	1.082551
C15	C18	1.390206
C15	C17	1.389309
C16	C19	1.377015
C16	H35	1.081693
C17	H36	1.082740
C17	C22	1.387068
C18	H37	1.082217
C18	C23	1.388356
C19	H38	1.082151
C19	C21	1.394240
C20	H39	1.083567
C20	C21	1.377896
C21	H40	1.080571
C22	C24	1.388567
C22	H41	1.082118
C23	H42	1.082246
C23	C24	1.388095
C24	H43	1.081680

Solvation input


CPCM Dielectric	-0.03005208Eh
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	-1054.06766900	Eh
Nuclear Repulsion	1888.52306532	Eh
Electronic Energy	-2942.59073431	Eh
One Electron Energy	-5184.39933207	Eh
Two Electron Energy	2241.80859776	Eh
Potential Energy	-2103.52453272	Eh
Kinetic Energy	1049.45686372	Eh
Virial Ratio	2.00439352
Dispersion correction	-0.018112586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67209	-4.02751	0.64458
y	-5.28926	4.27981	-1.00946
z	-7.49890	6.71914	-0.77976
μ [Debye]			3.63265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.067669	Eh
Final Single Point Energy	-1054.08578158
CPCM Dielectric	-0.03005208	Eh
Nuclear Repulsion	1888.52306532	Eh
Dispersion correction	-0.018112586	Eh

Report data

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