Pyriproxyfen_CONF325_water

Title:	Pyriproxyfen_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349044
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_CONF325_water
O	1.598815	1.193706	0.891081
O	3.724831	-0.629399	0.585569
O	-3.520493	0.392247	-0.990446
N	3.539770	-2.586066	-0.619140
C	3.278160	0.137413	-0.537953
C	2.712189	1.418207	0.045299
C	4.425681	0.449607	-1.478579
C	0.370232	0.991636	0.354295
C	-0.648798	0.710467	1.266040
C	0.068695	1.063373	-1.001254
C	-2.245422	0.617423	-0.519079
C	3.932932	-1.948314	0.462936
C	-1.947345	0.518852	0.835028
C	-1.242816	0.887274	-1.429872
C	-4.557219	1.140910	-0.501447
C	4.565563	-2.577475	1.540850
C	-4.390241	2.413451	0.032699
C	-5.824707	0.578249	-0.597731
C	4.784175	-3.934471	1.455742
C	3.759281	-3.901183	-0.683201
C	4.373642	-4.624255	0.316216
C	-5.503856	3.111941	0.480729
C	-6.927059	1.292450	-0.153732
C	-6.773786	2.559432	0.394787
H	2.500685	-0.412310	-1.073481
H	3.463884	1.901906	0.671845
H	2.473637	2.116979	-0.760883
H	4.884153	-0.458952	-1.865954
H	4.060109	1.021562	-2.331676
H	5.197747	1.039308	-0.981763
H	-0.416173	0.640120	2.321104
H	0.824995	1.265405	-1.746793
H	-2.722772	0.294427	1.556755
H	-1.472165	0.955529	-2.485577
H	4.871950	-2.007052	2.407326
H	-3.410112	2.867153	0.101290
H	-5.943545	-0.412268	-1.018682
H	5.273403	-4.455011	2.268448
H	3.422249	-4.393721	-1.587675
H	4.529287	-5.688314	0.210599
H	-5.369923	4.101686	0.897533
H	-7.910977	0.848329	-0.230549
H	-7.634949	3.110836	0.747486

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	1.416104
O1	C8	1.355872
O2	C5	1.431718
O2	C12	1.340851
O3	C11	1.377932
O3	C15	1.369094
N4	C12	1.316128
N4	C20	1.334849
C5	C6	1.516885
C5	C7	1.516261
C5	H25	1.092453
C6	H27	1.093215
C6	H26	1.091591
C7	H30	1.091173
C7	H28	1.088915
C7	H29	1.090206
C8	C10	1.390534
C8	C9	1.395979
C9	H31	1.082693
C9	C13	1.381561
C10	H32	1.081034
C10	C14	1.390966
C11	C14	1.381153
C11	C13	1.390026
C12	C16	1.399273
C13	H33	1.082840
C14	H34	1.082485
C15	C17	1.390163
C15	C18	1.390102
C16	H35	1.081682
C16	C19	1.377125
C17	H36	1.082221
C17	C22	1.388797
C18	H37	1.082796
C18	C23	1.386506
C19	H38	1.082034
C19	C21	1.393865
C20	C21	1.378081
C20	H39	1.083632
C21	H40	1.080556
C22	H41	1.082247
C22	C24	1.387579
C23	C24	1.389104
C23	H42	1.082238
C24	H43	1.081686

Solvation input


CPCM Dielectric	-0.03025498Eh
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	-1054.06764186	Eh
Nuclear Repulsion	1855.02602464	Eh
Electronic Energy	-2909.09366650	Eh
One Electron Energy	-5117.48860368	Eh
Two Electron Energy	2208.39493719	Eh
Potential Energy	-2103.52943757	Eh
Kinetic Energy	1049.46179571	Eh
Virial Ratio	2.00438877
Dispersion correction	-0.017882144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.72936	-5.68997	1.03939
y	2.61912	-2.46788	0.15124
z	-2.69345	2.60517	-0.08828
μ [Debye]			2.67915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06764186	Eh
Final Single Point Energy	-1054.085524
CPCM Dielectric	-0.03025498	Eh
Nuclear Repulsion	1855.02602464	Eh
Dispersion correction	-0.017882144	Eh

Report data

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