Pyriproxyfen_CONF485_water

Title:	Pyriproxyfen_CONF485_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349017
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_CONF485_water
O	1.770952	0.243615	-0.335760
O	3.890885	-0.579092	1.264386
O	-3.593449	0.830369	-1.416189
N	4.184391	-1.837882	-0.652674
C	3.936953	0.657845	0.547910
C	2.524762	1.190700	0.394963
C	4.782697	1.618244	1.356885
C	0.450095	0.457820	-0.532646
C	-0.244601	-0.561774	-1.181844
C	-0.230171	1.607206	-0.142758
C	-2.269734	0.718448	-1.057136
C	3.906074	-1.762474	0.630866
C	-1.597484	-0.435686	-1.436215
C	-1.587690	1.736641	-0.412260
C	-4.526190	1.262802	-0.512390
C	3.643013	-2.882369	1.427685
C	-5.632341	1.921793	-1.035677
C	-4.429457	1.021638	0.853016
C	3.671365	-4.121895	0.828776
C	4.204484	-3.046892	-1.216858
C	3.956826	-4.217041	-0.532064
C	-6.646647	2.337929	-0.187017
C	-5.449582	1.452371	1.690670
C	-6.560091	2.110281	1.180082
H	4.384094	0.508211	-0.435602
H	2.080605	1.362654	1.382458
H	2.563583	2.151579	-0.129442
H	5.801666	1.246082	1.458482
H	4.831653	2.586647	0.860395
H	4.370177	1.771469	2.355052
H	0.282515	-1.458025	-1.484298
H	0.274274	2.421407	0.359451
H	-2.129692	-1.232012	-1.940671
H	-2.099347	2.643755	-0.116051
H	3.423745	-2.763570	2.480222
H	-5.696333	2.100857	-2.101596
H	-3.576182	0.500506	1.267526
H	3.470760	-5.009750	1.413676
H	4.431886	-3.070847	-2.276033
H	3.985851	-5.169880	-1.040664
H	-7.506857	2.848366	-0.600060
H	-5.373357	1.263033	2.753375
H	-7.350779	2.440564	1.840196

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	1.352520
O1	C6	1.413915
O2	C5	1.430200
O2	C12	1.342375
O3	C11	1.376106
O3	C15	1.368889
N4	C12	1.315531
N4	C20	1.334321
C5	H25	1.090698
C5	C6	1.517106
C5	C7	1.513965
C6	H27	1.095352
C6	H26	1.096353
C7	H29	1.089359
C7	H28	1.089552
C7	H30	1.090866
C8	C9	1.394142
C8	C10	1.391353
C9	C13	1.382351
C9	H31	1.082865
C10	H32	1.081481
C10	C14	1.390051
C11	C13	1.388397
C11	C14	1.384834
C12	C16	1.399388
C13	H33	1.082523
C14	H34	1.082769
C15	C18	1.389910
C15	C17	1.389845
C16	C19	1.376924
C16	H35	1.081677
C17	H36	1.082748
C17	C22	1.386438
C18	C23	1.388470
C18	H37	1.082347
C19	H38	1.081960
C19	C21	1.393710
C20	H39	1.083576
C20	C21	1.378233
C21	H40	1.080471
C22	H41	1.082179
C22	C24	1.388624
C23	C24	1.388084
C23	H42	1.082128
C24	H43	1.081677

Solvation input


CPCM Dielectric	-0.03027407Eh
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	-1054.06766601	Eh
Nuclear Repulsion	1862.85583818	Eh
Electronic Energy	-2916.92350419	Eh
One Electron Energy	-5133.32213217	Eh
Two Electron Energy	2216.39862798	Eh
Potential Energy	-2103.53224355	Eh
Kinetic Energy	1049.46457754	Eh
Virial Ratio	2.00438613
Dispersion correction	-0.017733155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.80390	-5.44951	0.35439
y	4.81176	-4.44854	0.36322
z	5.82158	-4.85039	0.97119
μ [Debye]			2.78525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06766601	Eh
Final Single Point Energy	-1054.08539917
CPCM Dielectric	-0.03027407	Eh
Nuclear Repulsion	1862.85583818	Eh
Dispersion correction	-0.017733155	Eh

Report data

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