Pyriproxyfen_CONF75_water

Title:	Pyriproxyfen_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348991
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_CONF75_water
O	2.515369	1.617320	0.217453
O	3.926557	-0.746716	-0.125607
O	-2.713819	-0.075409	0.606089
N	1.935269	-1.897359	-0.020393
C	3.533599	-0.033526	-1.304824
C	3.314072	1.430956	-0.938493
C	4.637530	-0.160055	-2.330891
C	1.210552	1.238693	0.218328
C	0.448163	1.025850	-0.924304
C	0.628869	1.054391	1.469858
C	-1.438633	0.413101	0.434926
C	2.988329	-1.398302	0.590550
C	-0.869168	0.599470	-0.815035
C	-0.691211	0.653762	1.578788
C	-3.735674	0.360445	-0.196053
C	3.216312	-1.535352	1.960822
C	-3.824491	1.667933	-0.659934
C	-4.730837	-0.562369	-0.490799
C	2.263174	-2.197740	2.707459
C	1.015148	-2.516361	0.715945
C	1.123435	-2.692994	2.080760
C	-4.913389	2.037443	-1.437693
C	-5.819002	-0.174686	-1.259787
C	-5.912293	1.122892	-1.744537
H	2.619989	-0.470567	-1.708023
H	4.269364	1.897588	-0.692477
H	2.908424	1.963203	-1.805030
H	4.771966	-1.198648	-2.631441
H	4.383227	0.411095	-3.224234
H	5.587011	0.218547	-1.949800
H	0.862346	1.162485	-1.914299
H	1.214801	1.219616	2.365069
H	-1.433821	0.411657	-1.719291
H	-1.130784	0.508381	2.557339
H	4.103515	-1.121004	2.419794
H	-3.061111	2.397760	-0.422706
H	-4.654563	-1.576352	-0.118881
H	2.398854	-2.314081	3.774609
H	0.151001	-2.895161	0.182229
H	0.346720	-3.201590	2.633725
H	-4.978417	3.054689	-1.801301
H	-6.591524	-0.897743	-1.487065
H	-6.756691	1.419843	-2.352136

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	1.417346
O1	C8	1.358641
O2	C12	1.348227
O2	C5	1.433042
O3	C11	1.376241
O3	C15	1.370251
N4	C12	1.315768
N4	C20	1.331157
C5	H25	1.090072
C5	C6	1.525483
C5	C7	1.512444
C6	H26	1.091262
C6	H27	1.094862
C7	H29	1.090387
C7	H30	1.090910
C7	H28	1.089531
C8	C10	1.392354
C8	C9	1.390017
C9	H31	1.081807
C9	C13	1.388921
C10	C14	1.383828
C10	H32	1.082598
C11	C13	1.386155
C11	C14	1.387436
C12	C16	1.395853
C13	H33	1.082490
C14	H34	1.082554
C15	C18	1.388816
C15	C17	1.390179
C16	H35	1.081420
C16	C19	1.380108
C17	H36	1.082439
C17	C22	1.388217
C18	H37	1.082729
C18	C23	1.387712
C19	H38	1.082014
C19	C21	1.391773
C20	C21	1.380451
C20	H39	1.084017
C21	H40	1.080614
C22	H41	1.082233
C22	C24	1.388656
C23	H42	1.082246
C23	C24	1.388306
C24	H43	1.081834

Solvation input


CPCM Dielectric	-0.03015454Eh
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	-1054.06405250	Eh
Nuclear Repulsion	1994.60655333	Eh
Electronic Energy	-3048.67060583	Eh
One Electron Energy	-5397.08110335	Eh
Two Electron Energy	2348.41049752	Eh
Potential Energy	-2103.53165128	Eh
Kinetic Energy	1049.46759879	Eh
Virial Ratio	2.00437980
Dispersion correction	-0.022736189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.70770	-4.64359	0.06411
y	1.42209	-1.08959	0.33250
z	-7.32787	6.73336	-0.59450
μ [Debye]			1.73905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0640525	Eh
Final Single Point Energy	-1054.08678868
CPCM Dielectric	-0.03015454	Eh
Nuclear Repulsion	1994.60655333	Eh
Dispersion correction	-0.022736189	Eh

Report data

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